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

• ChemBase编号: 413543
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: n1c(oc2c1cc(C(=O)N(CCc1c[nH]nc1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H19ClN4O2/c1-26(9-8-15-12-23-24-13-15)21(27)16-4-7-19-18(11-16)25-20(28-19)10-14-2-5-17(22)6-3-14/h2-7,11-13H,8-10H2,1H3,(H,23,24)
• InChIKey: PXWCDHJIIISKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4964836
• LogD (pH = 7.4): 3.4966235
• Log P: 3.4966254
• 摩尔折射率: 108.6173 cm^3
• 极化性: 41.80135 Å^3
• 极化表面积: 75.02 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: 2.69
• LOG S: -5.73
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6