3-(5-{[ethyl(oxan-4-ylmethyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 508208
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: s1c(ccc1C#CCO)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)C#CCO)CC1CCOCC1
• InChI: InChI=1S/C16H23NO2S/c1-2-17(12-14-7-10-19-11-8-14)13-16-6-5-15(20-16)4-3-9-18/h5-6,14,18H,2,7-13H2,1H3
• InChIKey: RSPVRAYSVQUAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[ethyl(oxan-4-ylmethyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[ethyl(oxan-4-ylmethyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9711407
• LogD (pH = 7.4): 0.20193782
• Log P: 2.4450524
• 摩尔折射率: 81.7646 cm^3
• 极化性: 32.08545 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.66
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7