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

• ChemBase编号: 563994
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: C1(c2c(C(=O)C1)cccc2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H20N2O2/c23-19-13-17(15-6-2-3-7-16(15)19)20(24)21-10-12-22-11-9-14-5-1-4-8-18(14)22/h1-8,17H,9-13H2,(H,21,24)
• InChIKey: ZRJVMSJEMSDKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.369188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4183512
• LogD (pH = 7.4): 2.425594
• Log P: 2.4256873
• 摩尔折射率: 94.5117 cm^3
• 极化性: 35.51533 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.32
• LOG S: -3.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4