ethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 183372
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCCC(=O)NC(C(=O)OCC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C27H29N3O5/c1-2-35-27(34)23(16-18-17-28-22-13-8-7-10-19(18)22)29-24(31)14-4-3-9-15-30-25(32)20-11-5-6-12-21(20)26(30)33/h5-8,10-13,17,23,28H,2-4,9,14-16H2,1H3,(H,29,31)
• InChIKey: RXSLKOLABQRNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: ethyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164239282
• PubChem CID: 2787187

理论计算性质

• Acid pKa: 12.163989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5311646
• LogD (pH = 7.4): 3.5311584
• Log P: 3.5311651
• 摩尔折射率: 131.4731 cm^3
• 极化性: 51.153263 Å^3
• 极化表面积: 108.57 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds