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

• ChemBase编号: 335273
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C22H24N2O2S/c1-2-4-15(5-3-1)11-23-12-18-8-17-9-20-21(26-14-25-20)10-19(17)24-22(18)16-6-7-27-13-16/h6-10,13,15,23H,1-5,11-12,14H2
• InChIKey: LHWYRJGXCWBCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: (cyclohexylmethyl)({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: (cyclohexylmethyl){[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0103319
• LogD (pH = 7.4): 2.5148335
• Log P: 5.2402835
• 摩尔折射率: 106.6092 cm^3
• 极化性: 44.57647 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 5.65
• LOG S: -4.75
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5