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

• ChemBase编号: 599536
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C23H24N2O2S/c1-2-4-16(5-3-1)6-8-24-13-19-10-18-11-21-22(27-15-26-21)12-20(18)25-23(19)17-7-9-28-14-17/h4,7,9-12,14,24H,1-3,5-6,8,13,15H2
• InChIKey: SFBGCOXCXVNJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9810811
• LogD (pH = 7.4): 2.6691055
• Log P: 5.201319
• 摩尔折射率: 112.1372 cm^3
• 极化性: 46.18793 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.7
• LOG S: -5.02
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6