3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 381517
• 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)Cc2c(onc2C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H30N4O6/c1-4-25(18-7-9-28(10-8-18)22(30)12-19-15(2)27-35-16(19)3)23(31)29(24(32)26-25)13-17-5-6-20-21(11-17)34-14-33-20/h5-6,11,18H,4,7-10,12-14H2,1-3H3,(H,26,32)
• InChIKey: UZUUIMVZELEPFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.714628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5324745
• LogD (pH = 7.4): 1.5323161
• Log P: 1.5325247
• 摩尔折射率: 125.7503 cm^3
• 极化性: 48.10952 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: 2.64
• LOG S: -4.5
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 5