N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}thiolan-3-amine

• ChemBase编号: 602780
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1c2c(OCCNC3CCSC3)cccc2ccc1C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC1CSCC1)ccc2
• InChI: InChI=1S/C16H20N2OS/c1-12-5-6-13-3-2-4-15(16(13)18-12)19-9-8-17-14-7-10-20-11-14/h2-6,14,17H,7-11H2,1H3
• InChIKey: AVDMQQPREUOOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}thiolan-3-amine
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}thiolan-3-amine
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}tetrahydrothiophen-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7405256
• LogD (pH = 7.4): 0.57857895
• Log P: 2.376989
• 摩尔折射率: 83.5001 cm^3
• 极化性: 34.339325 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: 3.11
• LOG S: -2.95
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5