N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 705941
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: n1c(scc1CN(C(=O)C1CC=CCC1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)C1CCC=CC1
• InChI: InChI=1S/C15H22N2OS/c1-11(2)14-16-13(10-19-14)9-17(3)15(18)12-7-5-4-6-8-12/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: ZOJWMBNWUNMADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9993742
• LogD (pH = 7.4): 2.9999616
• Log P: 2.999969
• 摩尔折射率: 79.519 cm^3
• 极化性: 30.35553 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.4
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4