N-methyl-N-(quinolin-5-ylmethyl)-3-(thiophen-3-yl)propanamide

• ChemBase编号: 562739
• 分子式: C18H18N2OS
• 平均质量: 310.41332
• 单一同位素质量: 310.11398421
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)CCc1cscc1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1cscc1
• InChI: InChI=1S/C18H18N2OS/c1-20(18(21)8-7-14-9-11-22-13-14)12-15-4-2-6-17-16(15)5-3-10-19-17/h2-6,9-11,13H,7-8,12H2,1H3
• InChIKey: NNZZNCVJNCEIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-3-(thiophen-3-yl)propanamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3404567
• LogD (pH = 7.4): 3.358309
• Log P: 3.358542
• 摩尔折射率: 89.2219 cm^3
• 极化性: 35.614376 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.85
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5