2-(4-chlorophenyl)-4-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)morpholine

• ChemBase编号: 560645
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C19H17ClN4O2/c20-15-8-6-14(7-9-15)18-13-23(10-11-26-18)19(25)17-12-21-22-24(17)16-4-2-1-3-5-16/h1-9,12,18H,10-11,13H2
• InChIKey: DEMUOANLXQXROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0659661
• LogD (pH = 7.4): 3.0659664
• Log P: 3.0659664
• 摩尔折射率: 99.6881 cm^3
• 极化性: 38.159885 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3