N-cyclohexyl-2-(dimethyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 495139
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(CC(=O)N(Cc2ccncc2)C2CCCCC2)sc(nc1C)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-18(24-15(2)21-14)12-19(23)22(17-6-4-3-5-7-17)13-16-8-10-20-11-9-16/h8-11,17H,3-7,12-13H2,1-2H3
• InChIKey: OIRDOFLDWKGBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(dimethyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(dimethyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.491661
• LogD (pH = 7.4): 2.6014986
• Log P: 2.603142
• 摩尔折射率: 96.4758 cm^3
• 极化性: 37.364906 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: 2.68
• LOG S: -2.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5