3-chloro-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 818026
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: c1(C(=O)NCc2c(CN3C(=O)CCC3)cccc2)c(ccs1)Cl
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H17ClN2O2S/c18-14-7-9-23-16(14)17(22)19-10-12-4-1-2-5-13(12)11-20-8-3-6-15(20)21/h1-2,4-5,7,9H,3,6,8,10-11H2,(H,19,22)
• InChIKey: LZBMFONSACHRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)thiophene-2-carboxamide
• 别名: 3-chloro-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.937897
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6842554
• LogD (pH = 7.4): 2.6842544
• Log P: 2.6842554
• 摩尔折射率: 92.0496 cm^3
• 极化性: 34.88554 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5