5-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

• ChemBase编号: 182794
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: c1(c([nH]c2c1cccc2)C)CC1C(=O)OC(C1)CCCCCC
• Canonical SMILES: CCCCCCC1OC(=O)C(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H27NO2/c1-3-4-5-6-9-16-12-15(20(22)23-16)13-18-14(2)21-19-11-8-7-10-17(18)19/h7-8,10-11,15-16,21H,3-6,9,12-13H2,1-2H3
• InChIKey: NTEPIQBWTWYRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one
• IUPAC传统名: 5-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

登记号

• PubChem SID: 164238704
• PubChem CID: 3640665

理论计算性质

• Acid pKa: 16.359873
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.286606
• LogD (pH = 7.4): 5.286606
• Log P: 5.286606
• 摩尔折射率: 93.1616 cm^3
• 极化性: 37.62272 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds