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

• ChemBase编号: 574663
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H20N2O2S/c22-18(9-16-14-6-1-2-7-15(14)19(23)21-16)20-10-12-11-24-17-8-4-3-5-13(12)17/h1-2,6-7,11,16H,3-5,8-10H2,(H,20,22)(H,21,23)
• InChIKey: KPCYZQVOGLXGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220472
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0798945
• LogD (pH = 7.4): 3.0798948
• Log P: 3.0798948
• 摩尔折射率: 94.8995 cm^3
• 极化性: 35.727665 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4