N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}-4-(1H-indol-3-yl)butanamide

• ChemBase编号: 223772
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H28N4O4/c1-32-21-10-11-22(33-2)24-18(21)14-20(29-24)25(31)27-13-12-26-23(30)9-5-6-16-15-28-19-8-4-3-7-17(16)19/h3-4,7-8,10-11,14-15,28-29H,5-6,9,12-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: GGZIJYUXNREONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}-4-(1H-indol-3-yl)butanamide
• IUPAC传统名: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}-4-(1H-indol-3-yl)butanamide

登记号

• PubChem SID: 164279682
• PubChem CID: 49652479

理论计算性质

• Acid pKa: 11.677997
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.595084
• LogD (pH = 7.4): 2.5950646
• Log P: 2.5950847
• 摩尔折射率: 126.3275 cm^3
• 极化性: 50.470974 Å^3
• 极化表面积: 108.24 Å^2
• 可自由旋转的化学键: 10
• 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