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

• ChemBase编号: 314790
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(cc(no1)Cc1c(Cl)cccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1onc(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O3/c1-25-18-9-5-3-6-14(18)10-11-22-20(24)19-13-16(23-26-19)12-15-7-2-4-8-17(15)21/h2-9,13H,10-12H2,1H3,(H,22,24)
• InChIKey: BMERZHAJUOSXFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.43206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7573256
• LogD (pH = 7.4): 3.7572906
• Log P: 3.7573264
• 摩尔折射率: 101.3016 cm^3
• 极化性: 38.185974 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.87
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6