N-[(6-methylquinolin-5-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 622871
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1c(C)ccc2c1cccn2)CCc1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-14-6-8-18-16(5-3-11-21-18)17(14)13-22-19(23)9-7-15-4-2-10-20-12-15/h2-6,8,10-12H,7,9,13H2,1H3,(H,22,23)
• InChIKey: SYCCKTACHXXGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(6-methylquinolin-5-yl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.432514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5305874
• LogD (pH = 7.4): 2.64849
• Log P: 2.650173
• 摩尔折射率: 90.1037 cm^3
• 极化性: 36.013348 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.58
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5