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

• ChemBase编号: 332841
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(Cl)cccc1)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-33-21-15-23(31)29-13-12-28(22(30)9-8-17-5-2-3-7-19(17)26)11-10-20(29)24(21)25(32)27-16-18-6-4-14-34-18/h2-7,14-15H,8-13,16H2,1H3,(H,27,32)
• InChIKey: NHMHTDCCLYOLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-chlorophenyl)propanoyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[3-(2-chlorophenyl)propanoyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[3-(2-chlorophenyl)propanoyl]-N-(2-furylmethyl)-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: 13.365712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4530497
• LogD (pH = 7.4): 1.45305
• Log P: 1.4530505
• 摩尔折射率: 129.692 cm^3
• 极化性: 48.718082 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 2.32
• LOG S: -5.04
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6