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

• ChemBase编号: 409118
• 分子式: C17H21NO2S2
• 平均质量: 335.48414
• 单一同位素质量: 335.10137092
• SMILES: s1c(ccc1C)CN(Cc1scc(C#CCO)c1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C17H21NO2S2/c1-14-5-6-16(22-14)11-18(7-3-9-20)12-17-10-15(13-21-17)4-2-8-19/h5-6,10,13,19-20H,3,7-9,11-12H2,1H3
• InChIKey: RWOQPJZDEHXGEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21721384
• LogD (pH = 7.4): 1.9433237
• Log P: 3.187091
• 摩尔折射率: 91.6549 cm^3
• 极化性: 35.38054 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.43
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9