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

• ChemBase编号: 757536
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: s1c(ccc1C#CCO)CN(CC1OCCCC1)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C15H21NO2S/c1-16(11-13-5-2-3-10-18-13)12-15-8-7-14(19-15)6-4-9-17/h7-8,13,17H,2-3,5,9-12H2,1H3
• InChIKey: KGYXSQGVRIZEOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0095825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16766854
• LogD (pH = 7.4): 1.6051614
• Log P: 2.5296154
• 摩尔折射率: 76.5782 cm^3
• 极化性: 30.245922 Å^3
• 极化表面积: 32.7 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: 2.39
• LOG S: -2.27
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6