3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 332290
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(onc2C)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H28N4O4/c1-14-20(15(2)32-26-14)21(29)27-10-8-18(9-11-27)24(3)22(30)28(23(31)25-24)19-12-16-6-4-5-7-17(16)13-19/h4-7,18-19H,8-13H2,1-3H3,(H,25,31)
• InChIKey: UFNJTHNHGZPFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.134904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.79491
• LogD (pH = 7.4): 1.794841
• Log P: 1.7949202
• 摩尔折射率: 119.1428 cm^3
• 极化性: 44.653755 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -6.95
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3