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

• ChemBase编号: 319219
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-17(2)32-19-6-4-18(5-7-19)15-28-11-10-22-26-27-23(29(22)13-12-28)14-25-24(30)21-9-8-20(33-21)16-31-3/h4-9,17H,10-16H2,1-3H3,(H,25,30)
• InChIKey: ZQUWXDMYDXMRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-({7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(4-isopropoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2165425
• LogD (pH = 7.4): 0.5495204
• Log P: 1.2662165
• 摩尔折射率: 126.7192 cm^3
• 极化性: 47.44288 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.47
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7