2-[(3-chlorophenyl)methyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 389438
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc(c[nH]1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H19ClN4O2/c1-13-12-24-19(25-13)7-8-23-21(27)15-5-6-17-18(11-15)28-20(26-17)10-14-3-2-4-16(22)9-14/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,27)(H,24,25)
• InChIKey: DRASOKPKLYVOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.090229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1468306
• LogD (pH = 7.4): 2.9637334
• Log P: 3.0031834
• 摩尔折射率: 106.8509 cm^3
• 极化性: 41.733723 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.21
• LOG S: -6.62
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6