N-(1-{7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 473706
• Molecular Formular: C27H37N5O4
• Molecular Mass: 495.61378
• Monoisotopic Mass: 495.28455469
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)C)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)OC)CC(C)C
• InChI: InChI=1S/C27H37N5O4/c1-18(2)14-22(28-27(33)24-9-7-21(36-24)17-34-4)26-30-29-25-10-11-31(12-13-32(25)26)16-20-6-8-23(35-5)19(3)15-20/h6-9,15,18,22H,10-14,16-17H2,1-5H3,(H,28,33)
• InChIKey: MUOLEQQIFVSWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-{1-[7-(4-methoxy-3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.42622983
• LogD (pH = 7.4): 2.1818528
• Log P: 2.8291292
• Molar Refractivity: 140.7605 cm^3
• Polarizability: 52.87812 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.42
• LOG S: -5.3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 7