5-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 442985
• 分子式: C19H24N2O3S2
• 平均质量: 392.53546
• 单一同位素质量: 392.12283464
• SMILES: s1c(C2N(Cc3c(cc(c(c3)OC)SC)OC)CCC2)ccc1C(=O)N
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCCC1c1ccc(s1)C(=O)N)OC
• InChI: InChI=1S/C19H24N2O3S2/c1-23-14-10-18(25-3)15(24-2)9-12(14)11-21-8-4-5-13(21)16-6-7-17(26-16)19(20)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H2,20,22)
• InChIKey: PQMVCWXVLRRQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[2,5-dimethoxy-4-(methylthio)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7492703
• LogD (pH = 7.4): 3.1509426
• Log P: 3.313516
• 摩尔折射率: 107.8622 cm^3
• 极化性: 41.362328 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.52
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7