5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 314354
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(onc2C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C23H34N4O5/c1-4-9-23(21(29)27(22(30)24-23)14-18-6-5-12-31-18)17-7-10-26(11-8-17)20(28)13-19-15(2)25-32-16(19)3/h17-18H,4-14H2,1-3H3,(H,24,30)
• InChIKey: RJWUEBBIDNUBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.00889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0479269
• LogD (pH = 7.4): 1.0478696
• Log P: 1.0479758
• 摩尔折射率: 118.2265 cm^3
• 极化性: 45.21415 Å^3
• 极化表面积: 104.98 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.78
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5