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

• ChemBase编号: 356973
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)C(C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C25H30N4O6/c1-4-25(17-7-9-28(10-8-17)22(30)18-12-20(15(2)3)35-27-18)23(31)29(24(32)26-25)13-16-5-6-19-21(11-16)34-14-33-19/h5-6,11-12,15,17H,4,7-10,13-14H2,1-3H3,(H,26,32)
• InChIKey: STEBYKCZLSEUGB-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-(propan-2-yl)-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-isopropyl-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-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.651905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6943316
• LogD (pH = 7.4): 2.6940944
• Log P: 2.6943347
• 摩尔折射率: 125.731 cm^3
• 极化性: 47.989807 Å^3
• 极化表面积: 114.21 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.38
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 4