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

• ChemBase编号: 440604
• 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(Cc1nc(no1)C)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C20H17ClN4O3/c1-12-22-19(28-24-12)11-25(2)20(26)14-5-8-17-16(10-14)23-18(27-17)9-13-3-6-15(21)7-4-13/h3-8,10H,9,11H2,1-2H3
• InChIKey: IRRBJLOAMRHKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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): 3.5075688
• LogD (pH = 7.4): 3.5075696
• Log P: 3.5075696
• 摩尔折射率: 104.7424 cm^3
• 极化性: 40.056305 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.89
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5