N-{2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl}acetamide

• ChemBase编号: 202308
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: C1(C(C1CCNC(=O)C)(C)C)c1c([nH]c2c1cccc2)C
• Canonical SMILES: CC(=O)NCCC1C(C1(C)C)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N2O/c1-11-16(13-7-5-6-8-15(13)20-11)17-14(18(17,3)4)9-10-19-12(2)21/h5-8,14,17,20H,9-10H2,1-4H3,(H,19,21)
• InChIKey: VDKKKDCNGYVWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl}acetamide
• IUPAC传统名: N-{2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl}acetamide

登记号

• PubChem SID: 164258218
• PubChem CID: 4366650

理论计算性质

• Acid pKa: 16.29699
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.6467922
• LogD (pH = 7.4): 2.6467927
• Log P: 2.6467927
• 摩尔折射率: 85.8861 cm^3
• 极化性: 34.30941 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds