5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 573334
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H22N2O4/c1-14-9-20(25)19(12-23-14)22(26)24-7-8-28-21(13-24)17-4-3-16-11-18(27-2)6-5-15(16)10-17/h3-6,9-12,21H,7-8,13H2,1-2H3,(H,23,25)
• InChIKey: KVAQOMYJYNWYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.122738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.101022
• LogD (pH = 7.4): 2.1010144
• Log P: 2.1010222
• 摩尔折射率: 107.3961 cm^3
• 极化性: 41.764652 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3