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

• ChemBase编号: 219242
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1ccc(cc1)OC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O4/c1-33-19-8-6-17(7-9-19)12-14-26-23(30)11-10-22-24(31)29(25(32)28-22)15-13-18-16-27-21-5-3-2-4-20(18)21/h2-9,16,22,27H,10-15H2,1H3,(H,26,30)(H,28,32)/t22-/m0/s1
• InChIKey: VCWWWLCRSVSTCC-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275152
• PubChem CID: 16409156

理论计算性质

• Acid pKa: 11.967308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3731616
• LogD (pH = 7.4): 2.3731503
• Log P: 2.373162
• 摩尔折射率: 124.2309 cm^3
• 极化性: 48.949833 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