3-methyl-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}butanamide

• ChemBase编号: 222101
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCNC(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)14-11-20(3)15-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: QHYBAHWXEUBDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[(1-methylindol-3-yl)formamido]ethyl}butanamide

登记号

• PubChem SID: 164278011
• PubChem CID: 39377651

理论计算性质

• Acid pKa: 15.097064
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8239859
• LogD (pH = 7.4): 1.8239866
• Log P: 1.8239866
• 摩尔折射率: 87.1864 cm^3
• 极化性: 34.23148 Å^3
• 极化表面积: 63.13 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