N-(1-benzothiophen-2-ylmethyl)-3-(2-methyl-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 532946
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: s1c(cc2c1cccc2)CNC(=O)CCC1(NC(=O)CC1)C
• Canonical SMILES: O=C(CCC1(C)CCC(=O)N1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-17(9-7-16(21)19-17)8-6-15(20)18-11-13-10-12-4-2-3-5-14(12)22-13/h2-5,10H,6-9,11H2,1H3,(H,18,20)(H,19,21)
• InChIKey: YSBCMABMSUPCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-3-(2-methyl-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-3-(2-methyl-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-(1-benzothien-2-ylmethyl)-3-(2-methyl-5-oxo-2-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.234796
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9140624
• LogD (pH = 7.4): 1.9140624
• Log P: 1.9140625
• 摩尔折射率: 86.561 cm^3
• 极化性: 34.74995 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.07
• LOG S: -2.7
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5