3-({[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 479427
• 分子式: C13H17NO3S2
• 平均质量: 299.40898
• 单一同位素质量: 299.06498541
• SMILES: S1(=O)(=O)CC(N(Cc2scc(C#CCO)c2)C)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C13H17NO3S2/c1-14(12-4-6-19(16,17)10-12)8-13-7-11(9-18-13)3-2-5-15/h7,9,12,15H,4-6,8,10H2,1H3
• InChIKey: OBGVSXPNFHJNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 3-(5-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8398761
• LogD (pH = 7.4): 0.24682008
• Log P: 0.3141018
• 摩尔折射率: 74.4894 cm^3
• 极化性: 30.081553 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.82
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5