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

• ChemBase编号: 326177
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2occc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H25N3O6/c1-2-23(16-7-9-25(10-8-16)20(27)18-4-3-11-30-18)21(28)26(22(29)24-23)13-15-5-6-17-19(12-15)32-14-31-17/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,24,29)
• InChIKey: NDHFMLXPLCUUTN-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-(furan-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(furan-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.794396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9171269
• LogD (pH = 7.4): 1.916956
• Log P: 1.917129
• 摩尔折射率: 112.9066 cm^3
• 极化性: 43.414627 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.41
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 4