2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 332559
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H26N2O3/c1-15-12-24-21(16(2)23(15)26)13-25-8-9-28-22(14-25)19-5-4-18-11-20(27-3)7-6-17(18)10-19/h4-7,10-12,22H,8-9,13-14H2,1-3H3,(H,24,26)
• InChIKey: LXQNPKFGZJGTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4012012
• LogD (pH = 7.4): 3.2874572
• Log P: 3.326307
• 摩尔折射率: 111.6909 cm^3
• 极化性: 43.95164 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.87
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4