5-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 778296
• 分子式: C19H22N2O2S2
• 平均质量: 374.52018
• 单一同位素质量: 374.11226995
• SMILES: c1(sc(C2N(Cc3scc(C#CCO)c3)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC1c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C19H22N2O2S2/c1-20(2)19(23)18-8-7-17(25-18)16-6-3-9-21(16)12-15-11-14(13-24-15)5-4-10-22/h7-8,11,13,16,22H,3,6,9-10,12H2,1-2H3
• InChIKey: NTFIEHIVILULKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-(1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-2-pyrrolidinyl)-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7324856
• LogD (pH = 7.4): 2.4758632
• Log P: 3.067369
• 摩尔折射率: 101.308 cm^3
• 极化性: 38.81859 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6