tert-butyl N-[2-(2-methyl-2,3-dihydro-1H-indol-3-yl)ethyl]carbamate

• ChemBase编号: 282025
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1c2c(C(C1C)CCNC(=O)OC(C)(C)C)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NCCC1C(C)Nc2c1cccc2
• InChI: InChI=1S/C16H24N2O2/c1-11-12(13-7-5-6-8-14(13)18-11)9-10-17-15(19)20-16(2,3)4/h5-8,11-12,18H,9-10H2,1-4H3,(H,17,19)
• InChIKey: CIBUVPPSESPAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(2-methyl-2,3-dihydro-1H-indol-3-yl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(2-methyl-2,3-dihydro-1H-indol-3-yl)ethyl]carbamate
• 别名: tert-butyl 2-(2-methyl-2,3-dihydro-1H-indol-3-yl)ethylcarbamate

登记号

• MDL号: MFCD16622218
• PubChem SID: 180667556
• PubChem CID: 47003662

理论计算性质

• Acid pKa: 15.965288
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6527143
• LogD (pH = 7.4): 2.6604662
• Log P: 2.6605659
• 摩尔折射率: 81.512 cm^3
• 极化性: 31.052011 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.199

产品相关信息

• 纯度: 95%