N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 329498
• 分子式: C13H14ClN3O2S
• 平均质量: 311.78716
• 单一同位素质量: 311.04952538
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C13H14ClN3O2S/c1-8-10(20-13(16-8)19-3)12(18)17(2)7-9-5-4-6-15-11(9)14/h4-6H,7H2,1-3H3
• InChIKey: AHDJJZFXQVUNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N,4-dimethyl-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): 2.051431
• LogD (pH = 7.4): 2.0514417
• Log P: 2.051442
• 摩尔折射率: 78.7721 cm^3
• 极化性: 29.663343 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.19
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4