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

• ChemBase编号: 711096
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H19ClN2O4/c1-23(12-14-6-4-3-5-7-14)20(24)17-11-16(27-22-17)13-26-18-9-8-15(21)10-19(18)25-2/h3-11H,12-13H2,1-2H3
• InChIKey: PQSBWLDGHBNAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6792834
• LogD (pH = 7.4): 3.6792834
• Log P: 3.6792834
• 摩尔折射率: 102.8337 cm^3
• 极化性: 38.961197 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.05
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7