2-[(quinolin-4-ylmethyl)(thiophen-2-ylmethyl)amino]ethan-1-ol

• ChemBase编号: 772298
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: c1(c2c(ncc1)cccc2)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1ccnc2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C17H18N2OS/c20-10-9-19(13-15-4-3-11-21-15)12-14-7-8-18-17-6-2-1-5-16(14)17/h1-8,11,20H,9-10,12-13H2
• InChIKey: XUGGLCHHDZZYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-4-ylmethyl)(thiophen-2-ylmethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(quinolin-4-ylmethyl)(thiophen-2-ylmethyl)amino]ethanol
• 别名: 2-[(quinolin-4-ylmethyl)(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.056002695
• LogD (pH = 7.4): 1.7860868
• Log P: 3.0195496
• 摩尔折射率: 86.3168 cm^3
• 极化性: 34.72204 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.68
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6