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

• ChemBase编号: 357233
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C28H33N3O5/c1-19-7-9-21(10-8-19)11-12-25(32)30-14-13-22-27(24(35-4)18-26(33)31(22)16-15-30)28(34)29(3)20(2)23-6-5-17-36-23/h5-10,17-18,20H,11-16H2,1-4H3
• InChIKey: DTGPCMRFJSPIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.002676
• LogD (pH = 7.4): 2.0026782
• Log P: 2.0026782
• 摩尔折射率: 139.2439 cm^3
• 极化性: 52.248558 Å^3
• 极化表面积: 83.3 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.62
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 6