(5S)-3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-5-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 216339
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CC(C)C
• InChI: InChI=1S/C20H28N2O4/c1-14(2)12-17-18(23)22(19(24)21-17)13-20(8-10-26-11-9-20)15-4-6-16(25-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,21,24)/t17-/m0/s1
• InChIKey: IPPYNFQPAVMSCO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-5-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-5-(2-methylpropyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164272249
• PubChem CID: 8016028

理论计算性质

• Acid pKa: 11.817485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.37225
• LogD (pH = 7.4): 2.3722339
• Log P: 2.3722503
• 摩尔折射率: 98.3601 cm^3
• 极化性: 38.451527 Å^3
• 极化表面积: 67.87 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