5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 603519
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2c(onc2C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1c(C)noc1C)c1ccccn1
• InChI: InChI=1S/C25H27N5O4S/c1-16-21(17(2)34-28-16)22(31)29-12-8-18(9-13-29)25(20-7-3-4-11-26-20)23(32)30(24(33)27-25)14-10-19-6-5-15-35-19/h3-7,11,15,18H,8-10,12-14H2,1-2H3,(H,27,33)
• InChIKey: DUHJLIYSYNMANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.206869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1376383
• LogD (pH = 7.4): 2.143239
• Log P: 2.143989
• 摩尔折射率: 130.4984 cm^3
• 极化性: 49.090004 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -6.94
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6