4-[2-(4-methoxy-2-methylphenyl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 317632
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N1CCOCC1)c1cc(c2c(cc(cc2)OC)C)ncc1
• Canonical SMILES: COc1ccc(c(c1)C)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H20N2O3/c1-13-11-15(22-2)3-4-16(13)17-12-14(5-6-19-17)18(21)20-7-9-23-10-8-20/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: JQIJYJQIVSYFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxy-2-methylphenyl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(4-methoxy-2-methylphenyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(4-methoxy-2-methylphenyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.223362
• LogD (pH = 7.4): 2.2238846
• Log P: 2.2238913
• 摩尔折射率: 88.116 cm^3
• 极化性: 34.81984 Å^3
• 极化表面积: 51.66 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: 0.81
• LOG S: -2.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3