4-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}butanamide

• ChemBase编号: 222648
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H26N4O2/c1-28-21-11-5-2-7-17(21)15-22(28)24(30)26-14-13-25-23(29)12-6-8-18-16-27-20-10-4-3-9-19(18)20/h2-5,7,9-11,15-16,27H,6,8,12-14H2,1H3,(H,25,29)(H,26,30)
• InChIKey: HUPYXYLIYLOTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-{2-[(1-methylindol-2-yl)formamido]ethyl}butanamide

登记号

• PubChem SID: 164278558
• PubChem CID: 39378339

理论计算性质

• Acid pKa: 15.511924
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1341028
• LogD (pH = 7.4): 3.1341033
• Log P: 3.1341033
• 摩尔折射率: 118.2978 cm^3
• 极化性: 47.229065 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 8
• 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