5-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 376975
• 分子式: C16H15Cl2N3O4
• 平均质量: 384.214
• 单一同位素质量: 383.04396134
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15Cl2N3O4/c17-11-2-1-9(5-12(11)18)13-8-21(3-4-25-13)14(22)6-10-7-19-16(24)20-15(10)23/h1-2,5,7,13H,3-4,6,8H2,(H2,19,20,23,24)
• InChIKey: WSHMNZXVSIUABR-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}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0787961
• LogD (pH = 7.4): 1.0765439
• Log P: 1.078825
• 摩尔折射率: 91.1753 cm^3
• 极化性: 35.31925 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.44
• LOG S: -4.08
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 3