5-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 319584
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N3O3/c1-11-9-18(16(22)17-15(11)21)10-14(20)19-8-7-13(19)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,17,21,22)
• InChIKey: JNPHGRRXYXLCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-[2-oxo-2-(2-phenyl-1-azetidinyl)ethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5549898
• LogD (pH = 7.4): 0.55392975
• Log P: 0.55500335
• 摩尔折射率: 80.1025 cm^3
• 极化性: 30.696232 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.1
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3