ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 552496
• 分子式: C16H16N2O4S
• 平均质量: 332.37424
• 单一同位素质量: 332.083078
• SMILES: c1(c(nc(nc1)SC)c1cc2c(OCCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1c1ccc2c(c1)OCCO2)SC
• InChI: InChI=1S/C16H16N2O4S/c1-3-20-15(19)11-9-17-16(23-2)18-14(11)10-4-5-12-13(8-10)22-7-6-21-12/h4-5,8-9H,3,6-7H2,1-2H3
• InChIKey: LXMZCEUSCSCQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylthio)pyrimidine-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.263215
• LogD (pH = 7.4): 3.2632315
• Log P: 3.2632318
• 摩尔折射率: 87.9227 cm^3
• 极化性: 34.989388 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.25
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 5