4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 736455
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(cc2c(C(/C(=C/c3occc3)/C)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1Nc2cc(N3CCCC3)c(cc2C(C1)/C(=C/c1ccco1)/C)C(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-13(9-14-5-4-8-27-14)15-11-20(25)23-18-12-19(24-6-2-3-7-24)17(21(22)26)10-16(15)18/h4-5,8-10,12,15H,2-3,6-7,11H2,1H3,(H2,22,26)(H,23,25)/b13-9+
• InChIKey: DRHZRJHJYRXXOG-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-[(E)-2-(2-furyl)-1-methylvinyl]-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.183702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2153506
• LogD (pH = 7.4): 2.2154453
• Log P: 2.2154472
• 摩尔折射率: 106.869 cm^3
• 极化性: 38.753773 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4