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

• ChemBase编号: 466284
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1ccccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C25H27N3O5/c1-17(20-10-7-15-33-20)26(2)25(31)23-19-11-12-27(24(30)18-8-5-4-6-9-18)13-14-28(19)22(29)16-21(23)32-3/h4-10,15-17H,11-14H2,1-3H3
• InChIKey: ZJZZSNDBJRYABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-benzoyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-benzoyl-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-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): 1.0645205
• LogD (pH = 7.4): 1.0645227
• Log P: 1.0645229
• 摩尔折射率: 125.5503 cm^3
• 极化性: 46.600945 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.77
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4