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

• ChemBase编号: 372835
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1c[nH]nc1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H17ClN4O2/c21-16-3-1-2-13(8-16)9-19-25-17-5-4-15(10-18(17)27-19)20(26)22-7-6-14-11-23-24-12-14/h1-5,8,10-12H,6-7,9H2,(H,22,26)(H,23,24)
• InChIKey: WZGWFBXFOLBTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2728057
• LogD (pH = 7.4): 3.2729473
• Log P: 3.2729492
• 摩尔折射率: 103.7206 cm^3
• 极化性: 39.962585 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: 3.44
• LOG S: -5.92
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6