N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide

• ChemBase编号: 226290
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C(CCC)CCC)ccc(c2)OC
• Canonical SMILES: CCCC(C(=O)NCCc1c[nH]c2c1ccc(c2)OC)CCC
• InChI: InChI=1S/C19H28N2O2/c1-4-6-14(7-5-2)19(22)20-11-10-15-13-21-18-12-16(23-3)8-9-17(15)18/h8-9,12-14,21H,4-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: XFOIOLGFEYYALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide

登记号

• PubChem SID: 164282200
• PubChem CID: 1781518

理论计算性质

• Acid pKa: 15.756906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1694055
• LogD (pH = 7.4): 4.1694098
• Log P: 4.1694098
• 摩尔折射率: 93.8853 cm^3
• 极化性: 37.696693 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 9
• 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