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

• ChemBase编号: 522004
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)c(nc(s1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1sc(nc1C)C)C1CC1
• InChI: InChI=1S/C17H20N2O2S/c1-11-16(22-12(2)18-11)17(20)19(14-8-9-14)10-13-6-4-5-7-15(13)21-3/h4-7,14H,8-10H2,1-3H3
• InChIKey: JLIUCKBEBWVFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3491836
• LogD (pH = 7.4): 2.3492706
• Log P: 2.3492718
• 摩尔折射率: 87.2415 cm^3
• 极化性: 33.230797 Å^3
• 极化表面积: 42.43 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: 2.79
• LOG S: -3.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5