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

• ChemBase编号: 493950
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)cc(sc1)C(=O)C
• Canonical SMILES: CN(C(=O)c1csc(c1)C(=O)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-10-16(13-24-18)19(23)20(2)11-15-8-9-21(12-15)17-6-4-3-5-7-17/h3-7,10,13,15H,8-9,11-12H2,1-2H3
• InChIKey: KXHLMRWFGGCMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763705
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5657685
• LogD (pH = 7.4): 2.715005
• Log P: 2.7172823
• 摩尔折射率: 98.2903 cm^3
• 极化性: 36.635002 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5