5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 780653
• 分子式: C15H13Cl2N3O3
• 平均质量: 354.18802
• 单一同位素质量: 353.03339665
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H13Cl2N3O3/c16-11-2-1-9(5-12(11)17)13-7-20(3-4-23-13)15(22)10-6-18-8-19-14(10)21/h1-2,5-6,8,13H,3-4,7H2,(H,18,19,21)
• InChIKey: LYLAOPRMPPMAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.9034395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.443546
• LogD (pH = 7.4): 1.4318342
• Log P: 1.443699
• 摩尔折射率: 85.516 cm^3
• 极化性: 32.944695 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.35
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2