2,2-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 397746
• 分子式: C12H18N2OS2
• 平均质量: 270.41412
• 单一同位素质量: 270.08605521
• SMILES: C1(C(C1)C(=O)NCc1nc(sc1)CSC)(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC1(C)C
• InChI: InChI=1S/C12H18N2OS2/c1-12(2)4-9(12)11(15)13-5-8-6-17-10(14-8)7-16-3/h6,9H,4-5,7H2,1-3H3,(H,13,15)
• InChIKey: IZSVMUVGACXPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.862331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7615774
• LogD (pH = 7.4): 1.7616266
• Log P: 1.7616273
• 摩尔折射率: 72.0052 cm^3
• 极化性: 28.23329 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.6
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5