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

• ChemBase编号: 365670
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C(=C/C)/C)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(C(c1ccco1)C)C)OC)\C
• InChI: InChI=1S/C23H31N3O4/c1-6-16(2)15-25-10-9-18-22(20(29-5)14-21(27)26(18)12-11-25)23(28)24(4)17(3)19-8-7-13-30-19/h6-8,13-14,17H,9-12,15H2,1-5H3/b16-6+
• InChIKey: KAOAQGGRUSKUAC-OMCISZLKSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-[(2E)-2-methylbut-2-en-1-yl]-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-[(2E)-2-methylbut-2-en-1-yl]-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-[(2E)-2-methyl-2-buten-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Log P: 1.3447001
• 摩尔折射率: 119.7268 cm^3
• 极化性: 44.64126 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23405579
• LogD (pH = 7.4): 1.1773615

Provided by Chembridge

• Log P: 2.5
• LOG S: -2.45
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0