3-(1-benzofuran-2-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 546642
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc3c(c1)cccc3)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C26H27N3O5/c1-17(21-8-5-13-33-21)27-26(31)25-20-9-10-28(11-12-29(20)24(30)15-23(25)32-2)16-19-14-18-6-3-4-7-22(18)34-19/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,27,31)
• InChIKey: MMLKDERYTGUGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzofuran-2-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1-benzofuran-2-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1-benzofuran-2-ylmethyl)-N-[1-(2-furyl)ethyl]-9-methoxy-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: 12.945783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.456833
• LogD (pH = 7.4): 1.192323
• Log P: 1.5633756
• 摩尔折射率: 129.0431 cm^3
• 极化性: 49.636887 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 5