3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 398509
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(C(=O)N(C(c2ccc(cc2)OC)C)C)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1onc(c1)Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C21H21ClN2O3/c1-14(15-8-10-18(26-3)11-9-15)24(2)21(25)20-13-17(23-27-20)12-16-6-4-5-7-19(16)22/h4-11,13-14H,12H2,1-3H3
• InChIKey: ZIGLPJODJYRFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-5-carboxamide
• 别名: 3-(2-chlorobenzyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.108916
• LogD (pH = 7.4): 4.1089163
• Log P: 4.1089163
• 摩尔折射率: 105.8621 cm^3
• 极化性: 40.019863 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5