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

• ChemBase编号: 557120
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(c[nH]1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C20H17ClN4O2/c1-12-10-22-18(24-12)11-23-20(26)14-4-7-17-16(9-14)25-19(27-17)8-13-2-5-15(21)6-3-13/h2-7,9-10H,8,11H2,1H3,(H,22,24)(H,23,26)
• InChIKey: AGFNOCRIGWXATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.862758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.133932
• LogD (pH = 7.4): 2.746719
• Log P: 2.7661707
• 摩尔折射率: 102.1515 cm^3
• 极化性: 39.892616 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -6.05
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5