3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 432328
• 分子式: C24H28N4O6
• 平均质量: 468.50232
• 单一同位素质量: 468.20088464
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(onc2C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H28N4O6/c1-4-24(17-7-9-27(10-8-17)21(29)20-14(2)26-34-15(20)3)22(30)28(23(31)25-24)12-16-5-6-18-19(11-16)33-13-32-18/h5-6,11,17H,4,7-10,12-13H2,1-3H3,(H,25,31)
• InChIKey: QOONYRMLSRTDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.7926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5523478
• LogD (pH = 7.4): 1.5521853
• Log P: 1.5523593
• 摩尔折射率: 121.6989 cm^3
• 极化性: 46.083057 Å^3
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.13
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 4