N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 421985
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1scnc1C
• InChI: InChI=1S/C18H19N3OS/c1-13-17(23-12-20-13)8-9-18(22)21(2)11-14-5-3-7-16-15(14)6-4-10-19-16/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: QAIWXLWYTNRWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(quinolin-5-ylmethyl)propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4822838
• LogD (pH = 7.4): 2.5004654
• Log P: 2.5007024
• 摩尔折射率: 91.8541 cm^3
• 极化性: 36.481846 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5