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

• ChemBase编号: 219233
• 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)NCCCc1ccccc1)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C28H35N3O5/c1-35-23-11-9-22(10-12-23)28(15-18-36-19-16-28)20-31-26(33)24(30-27(31)34)13-14-25(32)29-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3,(H,29,32)(H,30,34)/t24-/m0/s1
• InChIKey: OCYQFFCXBXOORT-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-(3-phenylpropyl)propanamide
• IUPAC传统名: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-(3-phenylpropyl)propanamide

登记号

• PubChem SID: 164275143
• PubChem CID: 16409147

理论计算性质

• Acid pKa: 11.701475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.639425
• LogD (pH = 7.4): 2.6394045
• Log P: 2.639426
• 摩尔折射率: 136.1644 cm^3
• 极化性: 52.93383 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 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