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

• ChemBase ID: 480120
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-16(2)13-18(25-24(31)20-5-4-12-33-20)23-27-26-22-8-9-28(10-11-29(22)23)15-17-6-7-19(30)21(14-17)32-3/h4-7,12,14,16,18,30H,8-11,13,15H2,1-3H3,(H,25,31)
• InChIKey: YRYARMDPLMUTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• Synonyms: N-{1-[7-(4-hydroxy-3-methoxybenzyl)-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: 9.932942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.104156315
• LogD (pH = 7.4): 1.63511
• Log P: 2.2163646
• Molar Refractivity: 126.2556 cm^3
• Polarizability: 47.363194 Å^3
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.4
• LOG S: -4.19
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 6