3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 702125
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: COc1cc(sc1C(=O)NCCN1CCC(C1)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-12-17(23-2)18(24-14)19(22)20-9-11-21-10-8-16(13-21)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,20,22)
• InChIKey: KGNZCIIWIPBLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.141514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86144054
• LogD (pH = 7.4): 2.629958
• Log P: 3.371852
• 摩尔折射率: 98.5692 cm^3
• 极化性: 37.465332 Å^3
• 极化表面积: 41.57 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: 2.63
• LOG S: -3.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6