N-(2-methylpropyl)-5-(6-methylquinolin-5-yl)furan-2-carboxamide

• ChemBase编号: 448420
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(oc(C(=O)NCC(C)C)cc1)c1c2c(nccc2)ccc1C
• Canonical SMILES: CC(CNC(=O)c1ccc(o1)c1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C19H20N2O2/c1-12(2)11-21-19(22)17-9-8-16(23-17)18-13(3)6-7-15-14(18)5-4-10-20-15/h4-10,12H,11H2,1-3H3,(H,21,22)
• InChIKey: UVNSOZJNMDDEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-(6-methylquinolin-5-yl)furan-2-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-5-(6-methylquinolin-5-yl)furan-2-carboxamide
• 别名: N-isobutyl-5-(6-methylquinolin-5-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.515706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5588212
• LogD (pH = 7.4): 3.5900006
• Log P: 3.5904145
• 摩尔折射率: 90.1444 cm^3
• 极化性: 36.786903 Å^3
• 极化表面积: 55.13 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: 1
• Log P: 3.76
• LOG S: -4.66
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4