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

• ChemBase编号: 626837
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: n1c(oc2c1cc(C(=O)NCc1cn(nc1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C20H17ClN4O2/c1-25-12-14(11-23-25)10-22-20(26)15-4-7-18-17(9-15)24-19(27-18)8-13-2-5-16(21)6-3-13/h2-7,9,11-12H,8,10H2,1H3,(H,22,26)
• InChIKey: LAKMHLYAYFMKDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1078827
• LogD (pH = 7.4): 3.107963
• Log P: 3.1079643
• 摩尔折射率: 114.1816 cm^3
• 极化性: 39.880295 Å^3
• 极化表面积: 72.95 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: 2.87
• LOG S: -4.43
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5