2-(2,3-dihydro-1H-inden-1-yl)-N-(1H-indol-5-ylmethyl)acetamide

• ChemBase编号: 413404
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H20N2O/c23-20(12-16-7-6-15-3-1-2-4-18(15)16)22-13-14-5-8-19-17(11-14)9-10-21-19/h1-5,8-11,16,21H,6-7,12-13H2,(H,22,23)
• InChIKey: XYODVNXNSYNIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1H-indol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1H-indol-5-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1H-indol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.787256
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6322458
• LogD (pH = 7.4): 3.632246
• Log P: 3.632246
• 摩尔折射率: 92.1722 cm^3
• 极化性: 36.637627 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.29
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4