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

• ChemBase编号: 219337
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1ccc(cc1)C(C)C)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)Nc1ccc(cc1)C(C)C)c[nH]2
• InChI: InChI=1S/C26H30N4O4/c1-16(2)17-4-6-19(7-5-17)28-24(31)11-10-23-25(32)30(26(33)29-23)13-12-18-15-27-22-9-8-20(34-3)14-21(18)22/h4-9,14-16,23,27H,10-13H2,1-3H3,(H,28,31)(H,29,33)/t23-/m0/s1
• InChIKey: KASSQRQWLKABTE-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275247
• PubChem CID: 16409244

理论计算性质

• Acid pKa: 11.663773
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6226048
• LogD (pH = 7.4): 3.622582
• Log P: 3.6226053
• 摩尔折射率: 130.6125 cm^3
• 极化性: 50.701157 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 9
• 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