3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 422884
• 分子式: C23H26N4O6
• 平均质量: 454.47574
• 单一同位素质量: 454.18523457
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C23H26N4O6/c1-3-23(16-6-8-26(9-7-16)20(28)17-10-14(2)33-25-17)21(29)27(22(30)24-23)12-15-4-5-18-19(11-15)32-13-31-18/h4-5,10-11,16H,3,6-9,12-13H2,1-2H3,(H,24,30)
• InChIKey: CWGFIZGKAKOFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8068365
• LogD (pH = 7.4): 1.8066018
• Log P: 1.8068395
• 摩尔折射率: 116.7354 cm^3
• 极化性: 44.335155 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: 1.07
• LOG S: -4.62
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 4