2-(4-chlorophenyl)-N-[2-methyl-5-(methylcarbamoyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 579730
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)Nc1cc(C(=O)NC)ccc1C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H22ClN3O3/c1-13-3-4-15(19(25)22-2)11-17(13)23-20(26)24-9-10-27-18(12-24)14-5-7-16(21)8-6-14/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: IQSUXJUUANNXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[2-methyl-5-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-[2-methyl-5-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
• 别名: 2-(4-chlorophenyl)-N-{2-methyl-5-[(methylamino)carbonyl]phenyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0822847
• LogD (pH = 7.4): 3.0822842
• Log P: 3.082285
• 摩尔折射率: 106.5695 cm^3
• 极化性: 39.75232 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3