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

• ChemBase编号: 216500
• 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)C(CC)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: CCC([C@@H]1NC(=O)N(C1=O)CC1(CCOCC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H28N2O4/c1-4-14(2)17-18(23)22(19(24)21-17)13-20(9-11-26-12-10-20)15-5-7-16(25-3)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,24)/t14?,17-/m0/s1
• InChIKey: ADNQETXUMAQCEZ-JRZJBTRGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272410
• PubChem CID: 16406811

理论计算性质

• Acid pKa: 11.746069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.450204
• LogD (pH = 7.4): 2.4501848
• Log P: 2.4502041
• 摩尔折射率: 98.2831 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