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

• ChemBase编号: 409700
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CCC(C)C)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)CCC(C)C
• InChI: InChI=1S/C23H33N3O4/c1-16(2)8-10-25-11-9-18-22(20(29-5)15-21(27)26(18)13-12-25)23(28)24(4)17(3)19-7-6-14-30-19/h6-7,14-17H,8-13H2,1-5H3
• InChIKey: LUGDVPMXZKEDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(3-methylbutyl)-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-N-methyl-3-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-3-(3-methylbutyl)-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): -0.767561
• LogD (pH = 7.4): 0.98096967
• Log P: 1.5943722
• 摩尔折射率: 119.0308 cm^3
• 极化性: 44.88496 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 2.78
• LOG S: -2.66
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5