5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 540341
• 分子式: C19H19ClN2O4S
• 平均质量: 406.88316
• 单一同位素质量: 406.07540578
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C19H19ClN2O4S/c1-12(7-13-5-6-27-11-13)21-19(23)17-9-15(26-22-17)10-25-18-4-3-14(24-2)8-16(18)20/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,21,23)
• InChIKey: VLTADGMTPMRRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9412856
• LogD (pH = 7.4): 3.9412808
• Log P: 3.9412856
• 摩尔折射率: 104.2166 cm^3
• 极化性: 39.53924 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.72
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7