5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 742242
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(onc2C)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H33N5O4/c1-4-11-25(23(32)30(24(33)27-25)15-10-20-7-5-6-12-26-20)19-8-13-29(14-9-19)22(31)16-21-17(2)28-34-18(21)3/h5-7,12,19H,4,8-11,13-16H2,1-3H3,(H,27,33)
• InChIKey: JRTKRUXYBQEHAF-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-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.920251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4106932
• LogD (pH = 7.4): 1.4539579
• Log P: 1.4546721
• 摩尔折射率: 126.6047 cm^3
• 极化性: 48.37353 Å^3
• 极化表面积: 108.64 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: 2.29
• LOG S: -5.66
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6