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

• ChemBase编号: 572595
• 分子式: C16H19NO2S2
• 平均质量: 321.45756
• 单一同位素质量: 321.08572085
• SMILES: s1c(ccc1C#CCO)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(s1)C#CCO
• InChI: InChI=1S/C16H19NO2S2/c1-19-10-8-17(12-15-5-3-11-20-15)13-16-7-6-14(21-16)4-2-9-18/h3,5-7,11,18H,8-10,12-13H2,1H3
• InChIKey: XQBQKPQJGLHHFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7281457
• LogD (pH = 7.4): 2.4981408
• Log P: 3.2568367
• 摩尔折射率: 86.2685 cm^3
• 极化性: 33.703438 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 1.9
• LOG S: -2.16
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9