N-(3,5-dimethylphenyl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 217883
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(cc(c1)C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O3/c1-15-11-16(2)13-18(12-15)26-22(29)8-7-21-23(30)28(24(31)27-21)10-9-17-14-25-20-6-4-3-5-19(17)20/h3-6,11-14,21,25H,7-10H2,1-2H3,(H,26,29)(H,27,31)/t21-/m0/s1
• InChIKey: DLRPHJKYWCVQHK-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164273793
• PubChem CID: 16407872

理论计算性质

• Acid pKa: 12.086099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.56211
• LogD (pH = 7.4): 3.5621014
• Log P: 3.5621102
• 摩尔折射率: 120.0409 cm^3
• 极化性: 46.267933 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 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