6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 581833
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1occc1)C)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C25H30N4O3/c1-17(23-7-5-13-32-23)29(3)16-20-9-10-21(25(31)27-20)24(30)26-15-18-8-11-22-19(14-18)6-4-12-28(22)2/h5,7-11,13-14,17H,4,6,12,15-16H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: XAOIJLOUAHWLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60553825
• LogD (pH = 7.4): 2.1881607
• Log P: 2.4030166
• 摩尔折射率: 128.3022 cm^3
• 极化性: 47.469357 Å^3
• 极化表面积: 77.82 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -5.31
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7