2-(4-chlorophenyl)-N-(3-cyanophenyl)morpholine-4-carboxamide

• ChemBase编号: 619085
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H16ClN3O2/c19-15-6-4-14(5-7-15)17-12-22(8-9-24-17)18(23)21-16-3-1-2-13(10-16)11-20/h1-7,10,17H,8-9,12H2,(H,21,23)
• InChIKey: DQWXNZCSTPPYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-(3-cyanophenyl)morpholine-4-carboxamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-(3-cyanophenyl)morpholine-4-carboxamide
• 别名: 2-(4-chlorophenyl)-N-(3-cyanophenyl)morpholine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.62
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.12

JChem

• 摩尔折射率: 93.2748 cm^3
• 极化性: 35.12859 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.03065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3506434
• LogD (pH = 7.4): 3.3506424
• Log P: 3.3506434