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

• ChemBase编号: 218507
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-3-11-21-18(25)9-8-17-19(26)24(20(27)23-17)12-10-14-13-22-16-7-5-4-6-15(14)16/h4-7,13,17,22H,2-3,8-12H2,1H3,(H,21,25)(H,23,27)/t17-/m0/s1
• InChIKey: IPBPBXNFXKMPNT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274417
• PubChem CID: 16408467

理论计算性质

• Acid pKa: 12.166387
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8415972
• LogD (pH = 7.4): 1.8415905
• Log P: 1.8415979
• 摩尔折射率: 102.2737 cm^3
• 极化性: 40.5222 Å^3
• 极化表面积: 94.3 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