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

• ChemBase编号: 375883
• 分子式: C25H27N3O7
• 平均质量: 481.49778
• 单一同位素质量: 481.18490022
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O7/c1-31-19-12-22(29)28-8-7-27(14-16-10-20(32-2)24-21(11-16)34-15-35-24)6-5-18(28)23(19)25(30)26-13-17-4-3-9-33-17/h3-4,9-12H,5-8,13-15H2,1-2H3,(H,26,30)
• InChIKey: SZYDUAHTYBPGSH-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 13.262903
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6989695
• LogD (pH = 7.4): 0.45285887
• Log P: 0.5332383
• 摩尔折射率: 128.1358 cm^3
• 极化性: 48.47896 Å^3
• 极化表面积: 102.71 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: 8
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.88
• 极化表面积: 104.4 Å^2
• 可自由旋转的化学键: 5