6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 832673
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O4/c1-18-14(10-15(21)19(2)17(18)23)16(22)20-8-7-13(20)11-5-4-6-12(9-11)24-3/h4-6,9-10,13H,7-8H2,1-3H3
• InChIKey: SLZTWUNNSKEBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3751007
• LogD (pH = 7.4): 0.37510085
• Log P: 0.37510085
• 摩尔折射率: 88.326 cm^3
• 极化性: 33.23671 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 3