N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 795175
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: N1(C(C(=O)N(Cc2sc(cc2)C)CCO)C)C(=O)CCC1
• Canonical SMILES: OCCN(C(=O)C(N1CCCC1=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H22N2O3S/c1-11-5-6-13(21-11)10-16(8-9-18)15(20)12(2)17-7-3-4-14(17)19/h5-6,12,18H,3-4,7-10H2,1-2H3
• InChIKey: PKPYIQMZLSOEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9243371
• LogD (pH = 7.4): 0.92433715
• Log P: 0.92433715
• 摩尔折射率: 82.1998 cm^3
• 极化性: 31.518528 Å^3
• 极化表面积: 60.85 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: 0.96
• LOG S: -2.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6