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

• ChemBase编号: 576851
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H20N2O4S/c1-13-2-4-14(5-3-13)10-20-6-7-21(11-16(20)22)19(23)18-17-15(12-26-18)24-8-9-25-17/h2-5,12H,6-11H2,1H3
• InChIKey: MAYLIHYQNJELNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8820145
• LogD (pH = 7.4): 1.8820145
• Log P: 1.8820145
• 摩尔折射率: 98.1621 cm^3
• 极化性: 37.233326 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3