N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 351903
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(c2c(s1)cccc2)Cl)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H19ClN2O2S/c1-10(2)20-9-11(7-15(20)21)17(22)19-8-14-16(18)12-5-3-4-6-13(12)23-14/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)
• InChIKey: BHPFVOMSCJBCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.756675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.549817
• LogD (pH = 7.4): 2.549817
• Log P: 2.549817
• 摩尔折射率: 91.6684 cm^3
• 极化性: 36.65456 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4