2-[(3-chlorophenyl)methyl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 496947
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nnc([nH]1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1nnc([nH]1)C
• InChI: InChI=1S/C19H16ClN5O2/c1-11-22-17(25-24-11)10-21-19(26)13-5-6-15-16(9-13)27-18(23-15)8-12-3-2-4-14(20)7-12/h2-7,9H,8,10H2,1H3,(H,21,26)(H,22,24,25)
• InChIKey: FXKOJHJNDURVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3281145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7967011
• LogD (pH = 7.4): 1.7969543
• Log P: 1.7974136
• 摩尔折射率: 102.2169 cm^3
• 极化性: 39.028465 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.78
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5