1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 699274
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H17N3O3/c1-22-13-5-2-4-12(10-13)14-6-9-19(14)15(20)11-18-8-3-7-17-16(18)21/h2-5,7-8,10,14H,6,9,11H2,1H3
• InChIKey: LLSYNIDGARDHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.156273
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21066609
• LogD (pH = 7.4): 0.21066616
• Log P: 0.21066616
• 摩尔折射率: 81.3181 cm^3
• 极化性: 30.884552 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 0.43
• LOG S: -1.75
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4