5-methoxy-2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 331729
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C17H18N2O4/c1-22-12-5-3-4-11(8-12)14-6-7-19(14)17(21)13-9-15(20)16(23-2)10-18-13/h3-5,8-10,14H,6-7H2,1-2H3,(H,18,20)
• InChIKey: YAOGCDHNCJEORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.23381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9227178
• LogD (pH = 7.4): 0.9167766
• Log P: 0.9227944
• 摩尔折射率: 86.8983 cm^3
• 极化性: 32.451 Å^3
• 极化表面积: 67.87 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: -0.37
• LOG S: -2.49
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4