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

• ChemBase编号: 217880
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1occc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCc1ccco1)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O4/c26-19(23-13-15-4-3-11-29-15)8-7-18-20(27)25(21(28)24-18)10-9-14-12-22-17-6-2-1-5-16(14)17/h1-6,11-12,18,22H,7-10,13H2,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: ZNTRVKPMAMXFEP-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273790
• PubChem CID: 16407869

理论计算性质

• Acid pKa: 11.646728
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3024182
• LogD (pH = 7.4): 1.3023944
• Log P: 1.3024187
• 摩尔折射率: 105.4036 cm^3
• 极化性: 41.4661 Å^3
• 极化表面积: 107.44 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