2-(4-chlorophenyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]morpholine

• ChemBase编号: 540221
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H17ClN4O2/c20-14-7-5-13(6-8-14)17-11-24(9-10-26-17)19(25)16-4-2-1-3-15(16)18-21-12-22-23-18/h1-8,12,17H,9-11H2,(H,21,22,23)
• InChIKey: MFLYZAMTZOGMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2697988
• LogD (pH = 7.4): 3.2542517
• Log P: 3.27004
• 摩尔折射率: 111.3645 cm^3
• 极化性: 38.158142 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3