5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 346779
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2c(=O)oc3c2cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C23H28N4O5/c1-4-23(20(29)27(13-15(2)3)21(30)24-23)16-9-11-25(12-10-16)19(28)14-26-17-7-5-6-8-18(17)32-22(26)31/h5-8,16H,2,4,9-14H2,1,3H3,(H,24,30)
• InChIKey: HMICXRUHZQLVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.171255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5266333
• LogD (pH = 7.4): 1.5265615
• Log P: 1.5266342
• 摩尔折射率: 115.7314 cm^3
• 极化性: 44.76609 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.93
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 5