2-(8-methoxy-2-methylquinolin-5-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 692922
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(c(c2c3c(nc(cc3)C)c(cc2)OC)nccc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cccnc1c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C20H19N3O2/c1-4-11-22-20(24)16-6-5-12-21-18(16)14-9-10-17(25-3)19-15(14)8-7-13(2)23-19/h4-10,12H,1,11H2,2-3H3,(H,22,24)
• InChIKey: UMOFLAIZGIZSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-2-(8-methoxy-2-methylquinolin-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.627893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.721172
• LogD (pH = 7.4): 2.7255132
• Log P: 2.7255688
• 摩尔折射率: 96.7791 cm^3
• 极化性: 39.459988 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.39
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5