(5S)-5-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)imidazolidine-2,4-dione

• ChemBase编号: 190402
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3O3/c1-25-14-8-6-13(7-9-14)22-18(23)17(21-19(22)24)10-12-11-20-16-5-3-2-4-15(12)16/h2-9,11,17,20H,10H2,1H3,(H,21,24)/t17-/m0/s1
• InChIKey: FOROKZVZOVPMHO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164246312
• PubChem CID: 7079242

理论计算性质

• Acid pKa: 13.119164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5975955
• LogD (pH = 7.4): 2.5975945
• Log P: 2.5975955
• 摩尔折射率: 92.383 cm^3
• 极化性: 36.67253 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 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