2-[(1H-indol-3-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol

• ChemBase编号: 794401
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(c[nH]c2c1cccc2)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N2OS/c1-23-17-8-6-15(7-9-17)13-21(10-11-22)14-16-12-20-19-5-3-2-4-18(16)19/h2-9,12,20,22H,10-11,13-14H2,1H3
• InChIKey: OSGGTZFPQCOOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1H-indol-3-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(1H-indol-3-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethanol
• 别名: 2-{(1H-indol-3-ylmethyl)[4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.440921
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.61596537
• LogD (pH = 7.4): 2.3055193
• Log P: 3.6759927
• 摩尔折射率: 99.351 cm^3
• 极化性: 39.598366 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -3.75
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7