2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 701637
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: n1c(oc2c1cc(C(=O)N(CCc1ncon1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C20H17ClN4O3/c1-25(9-8-18-22-12-27-24-18)20(26)14-4-7-17-16(11-14)23-19(28-17)10-13-2-5-15(21)6-3-13/h2-7,11-12H,8-10H2,1H3
• InChIKey: VAEVCETZWFOYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4604828
• LogD (pH = 7.4): 3.4604838
• Log P: 3.4604838
• 摩尔折射率: 105.0011 cm^3
• 极化性: 40.133945 Å^3
• 极化表面积: 85.26 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: 2.02
• LOG S: -3.82
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6