(5S)-5-[3-(methylsulfanyl)propyl]-3-[2-(pyridin-4-yl)-2,3-dihydro-1,3-benzoxazol-6-yl]imidazolidine-2,4-dione

• ChemBase编号: 214117
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)N[C@H](C1=O)CCCSC)c1cc2OC(Nc2cc1)c1ccncc1
• Canonical SMILES: CSCCC[C@@H]1NC(=O)N(C1=O)c1ccc2c(c1)OC(N2)c1ccncc1
• InChI: InChI=1S/C19H20N4O3S/c1-27-10-2-3-15-18(24)23(19(25)22-15)13-4-5-14-16(11-13)26-17(21-14)12-6-8-20-9-7-12/h4-9,11,15,17,21H,2-3,10H2,1H3,(H,22,25)/t15-,17?/m0/s1
• InChIKey: VXGFERCTVPQXGZ-MYJWUSKBSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-(methylsulfanyl)propyl]-3-[2-(pyridin-4-yl)-2,3-dihydro-1,3-benzoxazol-6-yl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-[3-(methylsulfanyl)propyl]-3-[2-(pyridin-4-yl)-2,3-dihydro-1,3-benzoxazol-6-yl]imidazolidine-2,4-dione

登记号

• PubChem SID: 164270027
• PubChem CID: 16405279

理论计算性质

• Acid pKa: 10.421049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0490537
• LogD (pH = 7.4): 2.1434445
• Log P: 2.14523
• 摩尔折射率: 103.8289 cm^3
• 极化性: 39.59003 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 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