N-{[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 433807
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cc1c(c2)OCO1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H34N4O3/c1-4-27-6-8-28(9-7-27)23-18(15-25-19-5-10-31-24(2,3)14-19)11-17-12-21-22(30-16-29-21)13-20(17)26-23/h11-13,19,25H,4-10,14-16H2,1-3H3
• InChIKey: SKNUUFOYEWOCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-dimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[6-(4-ethyl-1-piperazinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5903864
• LogD (pH = 7.4): 0.35138777
• Log P: 2.8772495
• 摩尔折射率: 122.0675 cm^3
• 极化性: 48.60639 Å^3
• 极化表面积: 59.09 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: 1
• Log P: 3.08
• LOG S: -3.08
• 极化表面积: 59.09 Å^2
• 可自由旋转的化学键: 4