5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 423453
• 分子式: C19H20ClN3O4S
• 平均质量: 421.8978
• 单一同位素质量: 421.08630482
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H20ClN3O4S/c1-11-12(2)28-18(22-11)6-7-21-19(24)16-9-14(27-23-16)10-26-17-5-4-13(25-3)8-15(17)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,24)
• InChIKey: AIJZMMVMPLJTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.200641
• LogD (pH = 7.4): 3.2017891
• Log P: 3.2018104
• 摩尔折射率: 106.8196 cm^3
• 极化性: 40.383034 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.37
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7