3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 332808
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)CCC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O4/c1-3-6-20-15-21(27-33-20)22(30)28-11-9-18(10-12-28)25(2)23(31)29(24(32)26-25)19-13-16-7-4-5-8-17(16)14-19/h4-5,7-8,15,18-19H,3,6,9-14H2,1-2H3,(H,26,32)
• InChIKey: MBFKHDSORZCLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.993091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.01649
• LogD (pH = 7.4): 3.016382
• Log P: 3.0164914
• 摩尔折射率: 123.3043 cm^3
• 极化性: 46.567673 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -7.08
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3