N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpropanamide

• ChemBase编号: 217724
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(C)C)c[nH]2
• InChI: InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-5-4-12(19-3)8-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18)
• InChIKey: YLBCWMAOAXFOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpropanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpropanamide

登记号

• PubChem SID: 164273634
• PubChem CID: 6455231

理论计算性质

• Acid pKa: 15.799064
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3911345
• LogD (pH = 7.4): 2.391135
• Log P: 2.391135
• 摩尔折射率: 75.4813 cm^3
• 极化性: 30.31488 Å^3
• 极化表面积: 54.12 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