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

• ChemBase编号: 219756
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cc(OC)ccc1)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C27H33N3O6/c1-34-21-8-6-20(7-9-21)27(12-14-36-15-13-27)18-30-25(32)23(29-26(30)33)10-11-24(31)28-17-19-4-3-5-22(16-19)35-2/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,28,31)(H,29,33)/t23-/m0/s1
• InChIKey: PJRKEARQFQKLIT-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275666
• PubChem CID: 16409647

理论计算性质

• Acid pKa: 11.545335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7485243
• LogD (pH = 7.4): 1.7484941
• Log P: 1.7485248
• 摩尔折射率: 133.2716 cm^3
• 极化性: 51.789177 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 10
• 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