(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 219807
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)OC
• InChI: InChI=1S/C25H28N4O4/c1-15(24(30)26-12-11-16-14-27-19-8-6-5-7-17(16)19)28-25(31)20-13-18-21(32-3)9-10-22(33-4)23(18)29(20)2/h5-10,13-15,27H,11-12H2,1-4H3,(H,26,30)(H,28,31)/t15-/m0/s1
• InChIKey: JCQYCRDKVLRISO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164275717
• PubChem CID: 17571693

理论计算性质

• Acid pKa: 15.1077385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5500362
• LogD (pH = 7.4): 2.5500362
• Log P: 2.5500362
• 摩尔折射率: 126.5717 cm^3
• 极化性: 50.388966 Å^3
• 极化表面积: 97.38 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