3-[5-({[(2-methylphenyl)methyl](2-methylpropyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 368950
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: c1(scc(C#CCO)c1)CN(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1ccccc1C)CC(C)C
• InChI: InChI=1S/C20H25NOS/c1-16(2)12-21(13-19-9-5-4-7-17(19)3)14-20-11-18(15-23-20)8-6-10-22/h4-5,7,9,11,15-16,22H,10,12-14H2,1-3H3
• InChIKey: ISFSBDLTNKRQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[(2-methylphenyl)methyl](2-methylpropyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[(2-methylphenyl)methyl](2-methylpropyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[isobutyl(2-methylbenzyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6573607
• LogD (pH = 7.4): 3.014015
• Log P: 5.016216
• 摩尔折射率: 97.3364 cm^3
• 极化性: 37.957893 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.09
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8