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

• ChemBase编号: 490531
• 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(cs1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C18H18ClN3O4S/c1-10-9-27-18(20-10)11(2)21-17(23)15-7-13(26-22-15)8-25-16-5-4-12(24-3)6-14(16)19/h4-7,9,11H,8H2,1-3H3,(H,21,23)
• InChIKey: LFSLFBLORVTPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.048411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8875732
• LogD (pH = 7.4): 2.8876908
• Log P: 2.887701
• 摩尔折射率: 101.5578 cm^3
• 极化性: 38.634174 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: -5.83
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6