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

• ChemBase编号: 439553
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CC)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C26H31N3O5/c1-4-19-9-10-20(34-19)17-28-12-11-21-25(23(33-3)15-24(30)29(21)14-13-28)26(31)27-16-18-7-5-6-8-22(18)32-2/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,27,31)
• InChIKey: SGBRJNHZJXPRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylfuran-2-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(5-ethylfuran-2-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(5-ethyl-2-furyl)methyl]-9-methoxy-N-(2-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: 14.706699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014521877
• LogD (pH = 7.4): 1.4514518
• Log P: 1.6320885
• 摩尔折射率: 132.0426 cm^3
• 极化性: 49.555202 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.53
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5