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

• ChemBase编号: 208975
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C(c1ccccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC(c1ccccc1)C(=O)NCCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C21H24N2O2/c1-3-18(15-7-5-4-6-8-15)21(24)22-12-11-16-14-23-20-13-17(25-2)9-10-19(16)20/h4-10,13-14,18,23H,3,11-12H2,1-2H3,(H,22,24)
• InChIKey: GGNAKHXMYIEERM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264885
• PubChem CID: 4834989

理论计算性质

• Acid pKa: 15.618224
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9695075
• LogD (pH = 7.4): 3.9695075
• Log P: 3.9695075
• 摩尔折射率: 100.1773 cm^3
• 极化性: 39.94013 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 7
• 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