2,5-dimethyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 611713
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(nc(sc1C)C)C(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1nc(c(s1)C)C(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C17H20N2OS/c1-11-6-4-5-7-14(11)10-17(8-9-17)19-16(20)15-12(2)21-13(3)18-15/h4-7H,8-10H2,1-3H3,(H,19,20)
• InChIKey: NZOLKFVNUXXCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-[1-(2-methylbenzyl)cyclopropyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7770052
• LogD (pH = 7.4): 3.7770195
• Log P: 3.7770197
• 摩尔折射率: 85.8761 cm^3
• 极化性: 32.46562 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 3.11
• LOG S: -4.05
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4