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

• ChemBase编号: 319425
• 分子式: C20H25ClN2O5
• 平均质量: 408.8759
• 单一同位素质量: 408.14519959
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C20H25ClN2O5/c1-23(8-5-14-6-9-26-10-7-14)20(24)18-12-16(28-22-18)13-27-19-4-3-15(25-2)11-17(19)21/h3-4,11-12,14H,5-10,13H2,1-2H3
• InChIKey: ROTXIWJMZZTIFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7432122
• LogD (pH = 7.4): 2.7432122
• Log P: 2.7432122
• 摩尔折射率: 106.1926 cm^3
• 极化性: 40.461823 Å^3
• 极化表面积: 74.03 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: 0
• Log P: 2.21
• LOG S: -3.91
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7