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

• ChemBase编号: 590052
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C19H17ClN4O2/c20-16-7-5-13(6-8-16)17-11-24(9-10-26-17)19(25)15-3-1-14(2-4-15)18-21-12-22-23-18/h1-8,12,17H,9-11H2,(H,21,22,23)
• InChIKey: DKJGPZXGLNDMFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.269949
• LogD (pH = 7.4): 3.2661698
• Log P: 3.27004
• 摩尔折射率: 111.3645 cm^3
• 极化性: 38.153015 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: 2.47
• LOG S: -4.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3