5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 574739
• 分子式: C17H19ClN2O5
• 平均质量: 366.79616
• 单一同位素质量: 366.0982494
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C17H19ClN2O5/c1-20(11-5-6-23-9-11)17(21)15-8-13(25-19-15)10-24-16-4-3-12(22-2)7-14(16)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: GJICFIBVVSKIHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8560367
• LogD (pH = 7.4): 1.8560367
• Log P: 1.8560367
• 摩尔折射率: 91.8312 cm^3
• 极化性: 34.9821 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5