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

• ChemBase编号: 601499
• 分子式: C25H22N2O2S
• 平均质量: 414.51938
• 单一同位素质量: 414.14019895
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC1c2c(CCC1)cccc2)c1cscc1
• Canonical SMILES: c1scc(c1)c1nc2cc3OCOc3cc2cc1CNC1CCCc2c1cccc2
• InChI: InChI=1S/C25H22N2O2S/c1-2-6-20-16(4-1)5-3-7-21(20)26-13-19-10-18-11-23-24(29-15-28-23)12-22(18)27-25(19)17-8-9-30-14-17/h1-2,4,6,8-12,14,21,26H,3,5,7,13,15H2
• InChIKey: ZSWOMVGKVDRKQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.7423081
• Log P: 5.8392663
• 摩尔折射率: 117.6586 cm^3
• 极化性: 48.585667 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6630964

Provided by Chembridge

• Log P: 5.13
• LOG S: -5.01
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1