4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 428792
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CN(C(=O)C2Oc3c(OC2)cccc3)CC1C)c1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C)N(C(=O)C1)c1ccccc1C)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22N2O4/c1-14-7-3-4-8-16(14)23-15(2)11-22(12-20(23)24)21(25)19-13-26-17-9-5-6-10-18(17)27-19/h3-10,15,19H,11-13H2,1-2H3
• InChIKey: MMDJEUIWDXWQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.607307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.35155
• LogD (pH = 7.4): 2.3515475
• Log P: 2.35155
• 摩尔折射率: 99.4297 cm^3
• 极化性: 38.73118 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: 4.52
• LOG S: -2.53
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2