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

• ChemBase编号: 364634
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C23H31N3O4/c1-17(2)8-10-24-23(28)22-19-9-12-25(11-4-6-18-7-5-15-30-18)13-14-26(19)21(27)16-20(22)29-3/h4-7,15-17H,8-14H2,1-3H3,(H,24,28)/b6-4+
• InChIKey: XWRBVUWNHDUZCN-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(2E)-3-(2-furyl)-2-propen-1-yl]-9-methoxy-N-(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

• Acid pKa: 15.45147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6811479
• LogD (pH = 7.4): 1.5291196
• Log P: 1.5640367
• 摩尔折射率: 120.0339 cm^3
• 极化性: 44.71979 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.12
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 6