5-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 452003
• 分子式: C17H17Cl2N3O3
• 平均质量: 382.24118
• 单一同位素质量: 381.06469678
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H17Cl2N3O3/c1-10-20-8-12(17(24)21-10)7-16(23)22-4-5-25-15(9-22)11-2-3-13(18)14(19)6-11/h2-3,6,8,15H,4-5,7,9H2,1H3,(H,20,21,24)
• InChIKey: OADJOYXCTHCGRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4249425
• LogD (pH = 7.4): 1.419453
• Log P: 1.425032
• 摩尔折射率: 94.5557 cm^3
• 极化性: 36.594223 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.38
• LOG S: -4.02
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3