N-[1-(furan-2-yl)ethyl]-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: 433125
• 分子式: C26H29N3O7
• 平均质量: 495.52436
• 单一同位素质量: 495.20055028
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O7/c1-16(19-5-4-10-34-19)27-26(31)24-18-6-7-28(8-9-29(18)23(30)13-20(24)32-2)14-17-11-21(33-3)25-22(12-17)35-15-36-25/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H,27,31)
• InChIKey: BHTPFEFIESYTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-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-[1-(furan-2-yl)ethyl]-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-[1-(2-furyl)ethyl]-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: 12.865853
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.28239465
• LogD (pH = 7.4): 0.869433
• Log P: 0.9498133
• 摩尔折射率: 132.5546 cm^3
• 极化性: 50.31091 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: 2.32
• LOG S: -3.45
• 极化表面积: 104.4 Å^2
• 可自由旋转的化学键: 5