1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 420770
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-12-4-3-5-13(2)17(12)25-14-10-21(11-14)16(23)7-9-20-8-6-15(22)19-18(20)24/h3-6,8,14H,7,9-11H2,1-2H3,(H,19,22,24)
• InChIKey: QDCRFDZFPKZYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2829016
• LogD (pH = 7.4): 1.2810638
• Log P: 1.2829251
• 摩尔折射率: 91.6014 cm^3
• 极化性: 34.926807 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: 0.83
• LOG S: -2.41
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5