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

• ChemBase编号: 472269
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C24H29N3O5/c1-3-24(18-8-10-26(11-9-18)14-19-6-4-16(2)32-19)22(28)27(23(29)25-24)13-17-5-7-20-21(12-17)31-15-30-20/h4-7,12,18H,3,8-11,13-15H2,1-2H3,(H,25,29)
• InChIKey: JTAFTLBXFUVHJL-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-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.938454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015370168
• LogD (pH = 7.4): 1.785011
• Log P: 2.7600946
• 摩尔折射率: 117.7272 cm^3
• 极化性: 45.633083 Å^3
• 极化表面积: 84.25 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.09
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5