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

• ChemBase ID: 390768
• Molecular Formular: C22H27N5O5
• Molecular Mass: 441.48028
• Monoisotopic Mass: 441.20121899
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)O)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H27N5O5/c1-30-14-16-4-6-19(32-16)22(29)23-12-21-25-24-20-7-8-26(9-10-27(20)21)13-15-3-5-18(31-2)17(28)11-15/h3-6,11,28H,7-10,12-14H2,1-2H3,(H,23,29)
• InChIKey: HOYUSIWORGNYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.853736
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6645449
• LogD (pH = 7.4): -0.09270236
• Log P: 0.18926817
• Molar Refractivity: 119.5327 cm^3
• Polarizability: 44.415314 Å^3
• Polar Surface Area: 114.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: -0.58
• LOG S: -3.5
• Polar Surface Area: 114.88 Å^2
• Rotatable Bonds: 6