3-(2H-1,3-benzodioxol-4-ylmethyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 364554
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C27H29N3O6/c1-33-20-7-3-5-18(13-20)15-28-27(32)25-21-9-10-29(11-12-30(21)24(31)14-23(25)34-2)16-19-6-4-8-22-26(19)36-17-35-22/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,28,32)
• InChIKey: HNLVHSNIYZAZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-4-ylmethyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-4-ylmethyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1,3-benzodioxol-4-ylmethyl)-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.779826
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.157545
• LogD (pH = 7.4): 1.3763524
• Log P: 1.4729916
• 摩尔折射率: 135.7449 cm^3
• 极化性: 51.555824 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.79
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 5