{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}(propan-2-yl)amine

• ChemBase编号: 520631
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNC(C)C)c1cscc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNC(C)C)c1cscc1
• InChI: InChI=1S/C18H20N2OS/c1-12(2)19-10-15-8-13-4-5-16(21-3)9-17(13)20-18(15)14-6-7-22-11-14/h4-9,11-12,19H,10H2,1-3H3
• InChIKey: YCVIUBQQPVOFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}(propan-2-yl)amine
• IUPAC传统名: isopropyl({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8985648
• LogD (pH = 7.4): 1.5913892
• Log P: 4.118479
• 摩尔折射率: 90.7279 cm^3
• 极化性: 38.0443 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.6
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 3