(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220307
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O4/c1-15(24(30)26-10-9-16-14-27-20-8-6-5-7-18(16)20)28-25(31)22-13-19-21(29(22)2)11-17(32-3)12-23(19)33-4/h5-8,11-15,27H,9-10H2,1-4H3,(H,26,30)(H,28,31)/t15-/m0/s1
• InChIKey: NXABGLIZKRJYRA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276217
• PubChem CID: 17572129

理论计算性质

• Acid pKa: 15.089251
• 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: 50.382904 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