6-[2-(4-chlorophenyl)morpholine-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 587190
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H18ClN3O4/c1-19-13(9-15(22)20(2)17(19)24)16(23)21-7-8-25-14(10-21)11-3-5-12(18)6-4-11/h3-6,9,14H,7-8,10H2,1-2H3
• InChIKey: GRLGAMMBHOXFPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0298814
• LogD (pH = 7.4): 1.0298816
• Log P: 1.0298816
• 摩尔折射率: 92.8457 cm^3
• 极化性: 35.171467 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4