5-(5-chloro-2-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 482008
• 分子式: C12H11ClN2O3
• 平均质量: 266.68034
• 单一同位素质量: 266.0458199
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1c(C)[nH]c(=O)[nH]c1=O)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-6-10(11(16)15-12(17)14-6)8-5-7(13)3-4-9(8)18-2/h3-5H,1-2H3,(H2,14,15,16,17)
• InChIKey: NIQYXSYNGJLVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(5-chloro-2-methoxyphenyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.668285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4612138
• LogD (pH = 7.4): 1.4589344
• Log P: 1.4612429
• 摩尔折射率: 67.5085 cm^3
• 极化性: 25.505503 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.43
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 2