5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 527872
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(onc2C)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H30N4O5/c1-15-20(16(2)33-26-15)21(29)27-12-10-18(11-13-27)24(3)22(30)28(23(31)25-24)14-9-17-5-7-19(32-4)8-6-17/h5-8,18H,9-14H2,1-4H3,(H,25,31)
• InChIKey: IOVAVBFXHWSLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.993894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5375826
• LogD (pH = 7.4): 1.5374839
• Log P: 1.5375934
• 摩尔折射率: 122.6262 cm^3
• 极化性: 46.08266 Å^3
• 极化表面积: 104.98 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: 1.35
• LOG S: -6.42
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5