3-(5-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 320629
• 分子式: C18H19NOS
• 平均质量: 297.41456
• 单一同位素质量: 297.11873523
• SMILES: s1c(ccc1C#CCO)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H19NOS/c1-19(13-18-9-8-17(21-18)7-4-10-20)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,8-9,16,20H,10-13H2,1H3
• InChIKey: UBTJRNCBQYXHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.00959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44733557
• LogD (pH = 7.4): 1.8630252
• Log P: 3.7792475
• 摩尔折射率: 86.0699 cm^3
• 极化性: 33.46743 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.87
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5