N-methyl-3-(pyridin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 694094
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: n1c(scc1CN(C(=O)CCc1cnccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1cccnc1
• InChI: InChI=1S/C17H17N3OS2/c1-20(16(21)7-6-13-4-2-8-18-10-13)11-14-12-23-17(19-14)15-5-3-9-22-15/h2-5,8-10,12H,6-7,11H2,1H3
• InChIKey: ONABXEKEKBUVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(pyridin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(pyridin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: N-methyl-3-(3-pyridinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6530182
• LogD (pH = 7.4): 2.7436335
• Log P: 2.744956
• 摩尔折射率: 102.7156 cm^3
• 极化性: 36.165848 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.44
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6