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

• ChemBase编号: 618819
• 分子式: C24H25N3O6
• 平均质量: 451.4718
• 单一同位素质量: 451.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccccc1)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C24H25N3O6/c1-31-20-14-21(28)27-12-11-26(22(29)16-33-17-6-3-2-4-7-17)10-9-19(27)23(20)24(30)25-15-18-8-5-13-32-18/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,30)
• InChIKey: SSMYNUFLLRUFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(2-phenoxyacetyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(2-phenoxyacetyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-9-methoxy-7-oxo-3-(phenoxyacetyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08700014
• LogD (pH = 7.4): 0.08700028
• Log P: 0.08700086
• 摩尔折射率: 121.5264 cm^3
• 极化性: 45.68495 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.55
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6