2-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)morpholine-4-carboxamide

• ChemBase编号: 382594
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-13-11-16(24-2)7-8-17(13)21-19(23)22-9-10-25-18(12-22)14-3-5-15(20)6-4-14/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: AUTYVSDVSZVDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8502972
• LogD (pH = 7.4): 3.8502972
• Log P: 3.8502972
• 摩尔折射率: 99.0576 cm^3
• 极化性: 37.579887 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.32
• LOG S: -4.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3