(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 227089
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](N1Cc3c(C1=O)cccc3)C)c[nH]2
• InChI: InChI=1S/C22H23N3O3/c1-14(25-13-16-5-3-4-6-18(16)22(25)27)21(26)23-10-9-15-12-24-20-8-7-17(28-2)11-19(15)20/h3-8,11-12,14,24H,9-10,13H2,1-2H3,(H,23,26)/t14-/m0/s1
• InChIKey: GNLUZPYFRMQSGP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(1-oxo-3H-isoindol-2-yl)propanamide

登记号

• PubChem SID: 164282999
• PubChem CID: 71754226

理论计算性质

• Acid pKa: 14.930199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4401715
• LogD (pH = 7.4): 2.4401715
• Log P: 2.4401715
• 摩尔折射率: 107.6991 cm^3
• 极化性: 41.995445 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 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