N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 589641
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H21N3OS/c1-13-19-16(12-22-13)17(21)20(15-5-3-2-4-6-15)11-14-7-9-18-10-8-14/h7-10,12,15H,2-6,11H2,1H3
• InChIKey: XRSBHMWWLZABCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.635417
• LogD (pH = 7.4): 2.7433977
• Log P: 2.7450173
• 摩尔折射率: 87.6768 cm^3
• 极化性: 33.569977 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.62
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4