1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 399518
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-2-12-5-3-4-6-14(12)24-13-9-20(10-13)16(22)11-19-8-7-15(21)18-17(19)23/h3-8,13H,2,9-11H2,1H3,(H,18,21,23)
• InChIKey: IDYDJAIGVIABNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97703534
• LogD (pH = 7.4): 0.97513217
• Log P: 0.97705966
• 摩尔折射率: 86.4618 cm^3
• 极化性: 33.167347 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.9
• LOG S: -2.37
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5