3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 338335
• 分子式: C24H29N3O6
• 平均质量: 455.50356
• 单一同位素质量: 455.20563566
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cco2)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C24H29N3O6/c1-15-10-13-33-19(15)21(28)26-11-8-17(9-12-26)24(2)22(29)27(23(30)25-24)14-16-6-5-7-18(31-3)20(16)32-4/h5-7,10,13,17H,8-9,11-12,14H2,1-4H3,(H,25,30)
• InChIKey: KJDVQUKBUDWASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.001446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9694507
• LogD (pH = 7.4): 1.9693446
• Log P: 1.969452
• 摩尔折射率: 120.5833 cm^3
• 极化性: 45.88677 Å^3
• 极化表面积: 101.32 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: 1.55
• LOG S: -5.5
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 4