N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 822469
• 分子式: C14H15FN2O3S
• 平均质量: 310.3439032
• 单一同位素质量: 310.07874157
• SMILES: c1(C(=O)NC(c2cc(c(cc2)O)F)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)NC(c1ccc(c(c1)F)O)C)C
• InChI: InChI=1S/C14H15FN2O3S/c1-7(9-4-5-11(18)10(15)6-9)16-13(19)12-8(2)17-14(20-3)21-12/h4-7,18H,1-3H3,(H,16,19)
• InChIKey: IHPYVNZMUDGNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.395257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4763796
• LogD (pH = 7.4): 2.4354317
• Log P: 2.476928
• 摩尔折射率: 76.7823 cm^3
• 极化性: 28.934227 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 2.23
• LOG S: -2.79
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4