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

• ChemBase编号: 515206
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O/c24-21(15-18-10-9-16-5-1-3-7-19(16)18)22-12-14-23-13-11-17-6-2-4-8-20(17)23/h1-8,18H,9-15H2,(H,22,24)
• InChIKey: QGEWAFDYNGDOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.248425 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.057531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7513275
• LogD (pH = 7.4): 3.758571
• Log P: 3.7586641
• 摩尔折射率: 98.3003 cm^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 1
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.61