N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 453476
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-19(13-17-15-6-2-3-7-16(15)20(25)22-17)21-10-12-23-11-9-14-5-1-4-8-18(14)23/h1-8,17H,9-13H2,(H,21,24)(H,22,25)
• InChIKey: SIGSOOYWFNTDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.235894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9326028
• LogD (pH = 7.4): 1.939846
• Log P: 1.9399393
• 摩尔折射率: 97.588 cm^3
• 极化性: 36.452538 Å^3
• 极化表面积: 61.44 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: 1.02
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5