3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 389212
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/C(C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C24H33N3O5/c1-16(2)9-10-20(28)26-13-11-18(12-14-26)24(3)22(29)27(23(30)25-24)15-17-7-6-8-19(31-4)21(17)32-5/h6-10,16,18H,11-15H2,1-5H3,(H,25,30)/b10-9+
• InChIKey: RVWFRPDXOIOGKS-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.2696295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4161232
• LogD (pH = 7.4): 2.4160674
• Log P: 2.4161253
• 摩尔折射率: 121.9515 cm^3
• 极化性: 46.78294 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.13
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4