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

• ChemBase编号: 182977
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: c1(c([nH]c2c1cccc2)C)CC1C(=O)OC(C1)CCCCC
• Canonical SMILES: CCCCCC1OC(=O)C(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3
• InChIKey: YHITZUVJCAGACW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238887
• PubChem CID: 3779512

理论计算性质

• Acid pKa: 16.359873
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8420367
• LogD (pH = 7.4): 4.8420367
• Log P: 4.8420367
• 摩尔折射率: 88.5606 cm^3
• 极化性: 35.776527 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 6
• 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