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

• ChemBase编号: 202222
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: C1(c2c(n(c3c2cccc3)C)C)C(C1CCNC(=O)CCl)(C)C
• Canonical SMILES: ClCC(=O)NCCC1C(C1(C)C)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C19H25ClN2O/c1-12-17(13-7-5-6-8-15(13)22(12)4)18-14(19(18,2)3)9-10-21-16(23)11-20/h5-8,14,18H,9-11H2,1-4H3,(H,21,23)
• InChIKey: RTTGLJZTWRWRMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258132
• PubChem CID: 3792705

理论计算性质

• Acid pKa: 13.821918
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4078124
• LogD (pH = 7.4): 3.4078124
• Log P: 3.4078124
• 摩尔折射率: 95.536 cm^3
• 极化性: 37.84913 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5
• 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