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

• ChemBase编号: 478177
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)Cn2c(=O)nccc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H19N3O3/c1-2-13-5-3-6-14(9-13)23-15-10-20(11-15)16(21)12-19-8-4-7-18-17(19)22/h3-9,15H,2,10-12H2,1H3
• InChIKey: UDCMLVSXUNEYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.184916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1859442
• LogD (pH = 7.4): 1.1859442
• Log P: 1.1859442
• 摩尔折射率: 85.5713 cm^3
• 极化性: 32.649067 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.51
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5