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

• ChemBase编号: 222015
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCNC(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: CLPGDJVPQLMZTC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277925
• PubChem CID: 39377547

理论计算性质

• Acid pKa: 15.606669
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6980916
• LogD (pH = 7.4): 1.6981527
• Log P: 1.6981534
• 摩尔折射率: 87.8906 cm^3
• 极化性: 33.992413 Å^3
• 极化表面积: 63.13 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