2-[(3-chlorophenyl)methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 620843
• 分子式: C21H16ClN3O2
• 平均质量: 377.82364
• 单一同位素质量: 377.09310445
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ccncc1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1oc2c(n1)ccc(c2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H16ClN3O2/c22-17-3-1-2-15(10-17)11-20-25-18-5-4-16(12-19(18)27-20)21(26)24-13-14-6-8-23-9-7-14/h1-10,12H,11,13H2,(H,24,26)
• InChIKey: FTMIYKZGJNGSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-(4-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.392862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.352745
• LogD (pH = 7.4): 3.4608107
• Log P: 3.4624317
• 摩尔折射率: 103.1213 cm^3
• 极化性: 40.406277 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 3.94
• LOG S: -5.96
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5