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

• ChemBase编号: 219734
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCC)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C21H28N4O4/c1-3-4-10-22-19(26)8-7-18-20(27)25(21(28)24-18)11-9-14-13-23-17-6-5-15(29-2)12-16(14)17/h5-6,12-13,18,23H,3-4,7-11H2,1-2H3,(H,22,26)(H,24,28)/t18-/m0/s1
• InChIKey: WIMMXEQVGKYRCE-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275644
• PubChem CID: 16409626

理论计算性质

• Acid pKa: 11.875921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6839259
• LogD (pH = 7.4): 1.6839123
• Log P: 1.6839267
• 摩尔折射率: 108.7369 cm^3
• 极化性: 43.046246 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 10
• 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