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

• ChemBase编号: 656453
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1csc(n1)C)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c1-14-21-18(13-25-14)19(23)22(12-16-5-3-4-10-20-16)11-15-6-8-17(24-2)9-7-15/h3-10,13H,11-12H2,1-2H3
• InChIKey: HMXANDMPUXBRIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.576359
• LogD (pH = 7.4): 2.5937934
• Log P: 2.5940206
• 摩尔折射率: 97.2162 cm^3
• 极化性: 37.20141 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: 1.25
• LOG S: -1.54
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6