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

• ChemBase编号: 610670
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O/c24-21(13-16-10-9-15-5-1-2-6-18(15)16)22-12-11-17-14-23-20-8-4-3-7-19(17)20/h1-8,14,16,23H,9-13H2,(H,22,24)
• InChIKey: RHZSZPZYBQEEJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.835715
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.920907
• LogD (pH = 7.4): 3.920907
• Log P: 3.920907
• 摩尔折射率: 96.9272 cm^3
• 极化性: 38.48713 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.72
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5