N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 369168
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)cscc1
• Canonical SMILES: CN(C(=O)c1cscc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H20N2OS/c1-18(17(20)15-8-10-21-13-15)11-14-7-9-19(12-14)16-5-3-2-4-6-16/h2-6,8,10,13-14H,7,9,11-12H2,1H3
• InChIKey: FDLGGLILNAXVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8756816
• LogD (pH = 7.4): 3.024918
• Log P: 3.0271955
• 摩尔折射率: 88.1034 cm^3
• 极化性: 32.87597 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4