N-methyl-N-(quinolin-5-ylmethyl)-4-(thiophen-2-yl)butanamide

• ChemBase编号: 552471
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: N(C(=O)CCCc1sccc1)(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCCc1cccs1
• InChI: InChI=1S/C19H20N2OS/c1-21(19(22)11-3-7-16-8-5-13-23-16)14-15-6-2-10-18-17(15)9-4-12-20-18/h2,4-6,8-10,12-13H,3,7,11,14H2,1H3
• InChIKey: DLNCAULTRKJCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-4-(thiophen-2-yl)butanamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.917465
• LogD (pH = 7.4): 3.9353173
• Log P: 3.9355502
• 摩尔折射率: 93.761 cm^3
• 极化性: 37.461304 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6