4-(5-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 511507
• 分子式: C19H25NO2S2
• 平均质量: 363.5373
• 单一同位素质量: 363.13267105
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(s1)C#CC(O)(C)C)Cc1cscc1)CO
• InChI: InChI=1S/C19H25NO2S2/c1-4-16(13-21)20(11-15-8-10-23-14-15)12-18-6-5-17(24-18)7-9-19(2,3)22/h5-6,8,10,14,16,21-22H,4,11-13H2,1-3H3
• InChIKey: WQUZANRATFBZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.634691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2679497
• LogD (pH = 7.4): 3.0241964
• Log P: 4.11752
• 摩尔折射率: 99.733 cm^3
• 极化性: 39.14392 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: 2.83
• LOG S: -3.25
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9