5-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 701730
• 分子式: C16H15ClN4O4
• 平均质量: 362.7677
• 单一同位素质量: 362.07818266
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15ClN4O4/c1-9-7-21(11-4-2-3-10(17)5-11)13(22)8-20(9)15(24)12-6-18-16(25)19-14(12)23/h2-6,9H,7-8H2,1H3,(H2,18,19,23,25)
• InChIKey: NLKGCSSORVPARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(3-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0023366758
• LogD (pH = 7.4): -0.0135020865
• Log P: -0.0021923617
• 摩尔折射率: 88.3916 cm^3
• 极化性: 33.89791 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.51
• LOG S: -2.28
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2