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

• ChemBase编号: 315318
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C22H22N2O5/c1-27-17-6-5-14-9-16(4-3-15(14)10-17)21-13-24(7-8-29-21)22(26)18-11-19(25)20(28-2)12-23-18/h3-6,9-12,21H,7-8,13H2,1-2H3,(H,23,25)
• InChIKey: QBQRHIWRLVOTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8052603
• LogD (pH = 7.4): 1.7994062
• Log P: 1.8053359
• 摩尔折射率: 109.5266 cm^3
• 极化性: 42.457603 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.74
• 极化表面积: 80.86 Å^2
• 可自由旋转的化学键: 4