5-methyl-1-(4-methylphenyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazin-2-one

• ChemBase编号: 352275
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)c2c(cs1)OCCO2
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H20N2O4S/c1-12-3-5-14(6-4-12)21-9-13(2)20(10-16(21)22)19(23)18-17-15(11-26-18)24-7-8-25-17/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: RGZYSZVIOJDONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazin-2-one
• 别名: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.282354
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.232075
• LogD (pH = 7.4): 2.2320747
• Log P: 2.232075
• 摩尔折射率: 97.7459 cm^3
• 极化性: 37.22361 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.11
• LOG S: -4.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2