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

• ChemBase编号: 448546
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cnccc2)c(nc(s1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1sc(nc1C)C)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O2S/c1-14-19(26-15(2)22-14)20(24)23(12-16-7-6-10-21-11-16)13-17-8-4-5-9-18(17)25-3/h4-11H,12-13H2,1-3H3
• InChIKey: ALWVWXDIEMIBGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.318169
• LogD (pH = 7.4): 2.3894975
• Log P: 2.390508
• 摩尔折射率: 102.486 cm^3
• 极化性: 38.960926 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.89
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6