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

• ChemBase编号: 688978
• 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(Cc1n[nH]c(c1)C)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H19ClN4O2/c1-13-9-17(25-24-13)12-26(2)21(27)15-5-8-19-18(11-15)23-20(28-19)10-14-3-6-16(22)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,24,25)
• InChIKey: LDYBWQVCPZOGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4888332
• LogD (pH = 7.4): 3.4889953
• Log P: 3.4889975
• 摩尔折射率: 108.4898 cm^3
• 极化性: 41.722137 Å^3
• 极化表面积: 75.02 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: 3.28
• LOG S: -6.24
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5