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

• ChemBase编号: 219370
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(cc(c1)C)C)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(C)cc(c1)C)c[nH]2
• InChI: InChI=1S/C25H28N4O4/c1-15-10-16(2)12-18(11-15)27-23(30)7-6-22-24(31)29(25(32)28-22)9-8-17-14-26-21-5-4-19(33-3)13-20(17)21/h4-5,10-14,22,26H,6-9H2,1-3H3,(H,27,30)(H,28,32)/t22-/m0/s1
• InChIKey: FTQSFYSYKAJJSV-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275280
• PubChem CID: 16409275

理论计算性质

• Acid pKa: 11.83685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4044387
• LogD (pH = 7.4): 3.4044232
• Log P: 3.404439
• 摩尔折射率: 126.5041 cm^3
• 极化性: 48.784977 Å^3
• 极化表面积: 103.53 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