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

• ChemBase编号: 316937
• 分子式: C28H33ClN4O3
• 平均质量: 509.03962
• 单一同位素质量: 508.22411862
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cc1c(c2)OCO1)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H33ClN4O3/c1-28(2)16-22(6-11-36-28)30-17-20-12-19-13-25-26(35-18-34-25)15-24(19)31-27(20)33-9-7-32(8-10-33)23-5-3-4-21(29)14-23/h3-5,12-15,22,30H,6-11,16-18H2,1-2H3
• InChIKey: LCKGOXIVOAYLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8401098
• LogD (pH = 7.4): 3.0659628
• Log P: 5.0156064
• 摩尔折射率: 142.6222 cm^3
• 极化性: 55.98806 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.38
• 极化表面积: 59.09 Å^2
• 可自由旋转的化学键: 5