2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 520888
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1noc(c1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H20N4O5/c1-21-14(17(24)22(2)18(21)25)9-16(23)19-10-12-8-15(27-20-12)11-4-6-13(26-3)7-5-11/h4-8,14H,9-10H2,1-3H3,(H,19,23)
• InChIKey: GRCISQLNUNAUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{[5-(4-methoxyphenyl)-3-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.500788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.079137534
• LogD (pH = 7.4): -0.07913724
• Log P: -0.07913692
• 摩尔折射率: 95.097 cm^3
• 极化性: 37.464684 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.19
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6