2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]morpholine-4-carboxamide

• ChemBase编号: 349789
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)Nc1ccc(N(C)C)cc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-22(2)17-9-7-16(8-10-17)21-19(24)23-11-12-25-18(13-23)14-3-5-15(20)6-4-14/h3-10,18H,11-13H2,1-2H3,(H,21,24)
• InChIKey: JTAHKUNXAREPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]morpholine-4-carboxamide
• 别名: 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.908619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5602083
• LogD (pH = 7.4): 3.602031
• Log P: 3.602591
• 摩尔折射率: 101.9818 cm^3
• 极化性: 38.1097 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3