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

• ChemBase编号: 218189
• 分子式: C23H23ClN4O3
• 平均质量: 438.90672
• 单一同位素质量: 438.1458683
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1c(Cl)cccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCc1ccccc1Cl)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23ClN4O3/c24-18-7-3-1-5-16(18)14-26-21(29)10-9-20-22(30)28(23(31)27-20)12-11-15-13-25-19-8-4-2-6-17(15)19/h1-8,13,20,25H,9-12,14H2,(H,26,29)(H,27,31)/t20-/m0/s1
• InChIKey: IOIUPUJVFLYIED-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274099
• PubChem CID: 16408167

理论计算性质

• Acid pKa: 11.365884
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.846216
• LogD (pH = 7.4): 2.8461702
• Log P: 2.8462167
• 摩尔折射率: 117.8175 cm^3
• 极化性: 46.459988 Å^3
• 极化表面积: 94.3 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