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

• ChemBase编号: 202631
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C1(c2c(n(c3c2cccc3)C)C)C(C1CCNC(=O)C)(C)C
• Canonical SMILES: CC(=O)NCCC1C(C1(C)C)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C19H26N2O/c1-12-17(14-8-6-7-9-16(14)21(12)5)18-15(19(18,3)4)10-11-20-13(2)22/h6-9,15,18H,10-11H2,1-5H3,(H,20,22)
• InChIKey: BGICSBMBQSLWQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258541
• PubChem CID: 3772697

理论计算性质

• Acid pKa: 16.37591
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8704684
• LogD (pH = 7.4): 2.8704686
• Log P: 2.8704686
• 摩尔折射率: 90.7828 cm^3
• 极化性: 36.071976 Å^3
• 极化表面积: 34.03 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