5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 581099
• 分子式: C25H31FN4O5
• 平均质量: 486.5358432
• 单一同位素质量: 486.22784833
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(onc2C)C)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H31FN4O5/c1-16-21(17(2)35-28-16)14-22(31)29-10-8-19(9-11-29)25(15-18-4-6-20(26)7-5-18)23(32)30(12-13-34-3)24(33)27-25/h4-7,19H,8-15H2,1-3H3,(H,27,33)
• InChIKey: XXHWRZRGBGFHBA-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}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-(4-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.37154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4142952
• LogD (pH = 7.4): 1.4138898
• Log P: 1.4143485
• 摩尔折射率: 126.7257 cm^3
• 极化性: 47.86517 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.08
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7