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

• ChemBase编号: 780778
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: c1(nnc([nH]1)C)C(NC(=O)c1cc2oc(nc2cc1)Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C20H18ClN5O2/c1-11(19-23-12(2)25-26-19)22-20(27)14-6-7-16-17(10-14)28-18(24-16)9-13-4-3-5-15(21)8-13/h3-8,10-11H,9H2,1-2H3,(H,22,27)(H,23,25,26)
• InChIKey: PZNNFYMPTXXTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2559395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.365506
• LogD (pH = 7.4): 2.3656378
• Log P: 2.3661778
• 摩尔折射率: 106.7108 cm^3
• 极化性: 40.865032 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: 2.6
• LOG S: -6.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5