3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-[4-(propan-2-yl)phenyl]propanamide

• ChemBase编号: 219246
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1ccc(cc1)C(C)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H35N3O5/c1-19(2)20-4-8-22(9-5-20)29-25(32)13-12-24-26(33)31(27(34)30-24)18-28(14-16-36-17-15-28)21-6-10-23(35-3)11-7-21/h4-11,19,24H,12-18H2,1-3H3,(H,29,32)(H,30,34)/t24-/m0/s1
• InChIKey: DBAUCDHFBLHFLV-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC传统名: N-(4-isopropylphenyl)-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164275156
• PubChem CID: 16409161

理论计算性质

• Acid pKa: 11.616107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4443002
• LogD (pH = 7.4): 3.4442744
• Log P: 3.4443007
• 摩尔折射率: 137.945 cm^3
• 极化性: 52.844925 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 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