5-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 634440
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: s1c(C2N(Cc3cc(c(cc3)OC)COCC)CCC2)ccc1C(=O)N
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H26N2O3S/c1-3-25-13-15-11-14(6-7-17(15)24-2)12-22-10-4-5-16(22)18-8-9-19(26-18)20(21)23/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H2,21,23)
• InChIKey: CCUUWRZRICHTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[3-(ethoxymethyl)-4-methoxybenzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89422506
• LogD (pH = 7.4): 2.599555
• Log P: 3.0755548
• 摩尔折射率: 104.9558 cm^3
• 极化性: 40.158703 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8