2-(2-chlorophenyl)-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]morpholine-4-carboxamide

• ChemBase编号: 735386
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: [nH]1c(NC(=O)N2CC(c3c(Cl)cccc3)OCC2)nnc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)NC(=O)N1CCOC(C1)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5O2/c1-13-5-4-6-14(11-13)18-22-19(25-24-18)23-20(27)26-9-10-28-17(12-26)15-7-2-3-8-16(15)21/h2-8,11,17H,9-10,12H2,1H3,(H2,22,23,24,25,27)
• InChIKey: OHRFJKPAMYAVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7955093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.636074
• LogD (pH = 7.4): 3.5117393
• Log P: 3.6380672
• 摩尔折射率: 120.3403 cm^3
• 极化性: 41.27885 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.47
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3