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

• ChemBase编号: 456854
• 分子式: C23H21ClN4O2
• 平均质量: 420.89144
• 单一同位素质量: 420.13530361
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc(cc(n1)C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H21ClN4O2/c1-14-10-15(2)27-21(26-14)8-9-25-23(29)17-6-7-19-20(13-17)30-22(28-19)12-16-4-3-5-18(24)11-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,25,29)
• InChIKey: ONESLEQMCJNUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9045367
• LogD (pH = 7.4): 3.9052923
• Log P: 3.905302
• 摩尔折射率: 115.3356 cm^3
• 极化性: 44.889576 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -7.42
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6