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

• ChemBase编号: 380780
• 分子式: C18H18ClN3O4S
• 平均质量: 407.87122
• 单一同位素质量: 407.07065475
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C18H18ClN3O4S/c1-10(16-9-27-11(2)21-16)20-18(23)15-7-13(26-22-15)8-25-17-5-4-12(24-3)6-14(17)19/h4-7,9-10H,8H2,1-3H3,(H,20,23)
• InChIKey: WYGORCIVVGDUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.119495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.886845
• LogD (pH = 7.4): 2.887683
• Log P: 2.887701
• 摩尔折射率: 101.5578 cm^3
• 极化性: 38.633713 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.66
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6