2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butanamide

• ChemBase编号: 710351
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1c2c(sc1)CCCC2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C21H24N2O2S/c1-2-18(23-12-14-7-3-4-9-17(14)21(23)25)20(24)22-11-15-13-26-19-10-6-5-8-16(15)19/h3-4,7,9,13,18H,2,5-6,8,10-12H2,1H3,(H,22,24)
• InChIKey: ZGLYBNBVQKYJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butanamide
• IUPAC传统名: 2-(1-oxo-3H-isoindol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butanamide
• 别名: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.90346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.098078
• LogD (pH = 7.4): 4.098078
• Log P: 4.098078
• 摩尔折射率: 104.4445 cm^3
• 极化性: 39.403923 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: 3.28
• LOG S: -4.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5