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

• ChemBase编号: 559373
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c(c2c3c(nccc3)c(cc2)OC)nccc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cccnc1c1ccc(c2c1cccn2)OC
• InChI: InChI=1S/C19H17N3O2/c1-3-10-22-19(23)15-7-5-11-20-17(15)14-8-9-16(24-2)18-13(14)6-4-12-21-18/h3-9,11-12H,1,10H2,2H3,(H,22,23)
• InChIKey: HMRFMBYEIVXDCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.591468
• LogD (pH = 7.4): 2.5941641
• Log P: 2.5941987
• 摩尔折射率: 92.1876 cm^3
• 极化性: 37.695488 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: 2.74
• LOG S: -3.87
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5