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

• ChemBase编号: 622874
• 分子式: C23H20ClN3O2
• 平均质量: 405.8768
• 单一同位素质量: 405.12440458
• SMILES: n1c(oc2c1cc(C(=O)NCCc1ncccc1C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C23H20ClN3O2/c1-15-3-2-11-25-19(15)10-12-26-23(28)17-6-9-21-20(14-17)27-22(29-21)13-16-4-7-18(24)8-5-16/h2-9,11,14H,10,12-13H2,1H3,(H,26,28)
• InChIKey: UNPZVBUNKORSNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1631613
• LogD (pH = 7.4): 4.2923894
• Log P: 4.2943377
• 摩尔折射率: 112.3397 cm^3
• 极化性: 44.015163 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 4.29
• LOG S: -7.01
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6