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

• ChemBase编号: 777943
• 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)(c1cnccc1)C1CCN(C(=O)c2c(onc2C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1c(C)noc1C)c1cccnc1
• InChI: InChI=1S/C25H27N5O4S/c1-16-21(17(2)34-28-16)22(31)29-11-7-18(8-12-29)25(19-5-3-10-26-15-19)23(32)30(24(33)27-25)13-9-20-6-4-14-35-20/h3-6,10,14-15,18H,7-9,11-13H2,1-2H3,(H,27,33)
• InChIKey: YEYAREYPJFVMIP-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-3-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-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.374659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7008617
• LogD (pH = 7.4): 1.7569005
• Log P: 1.7581388
• 摩尔折射率: 130.8704 cm^3
• 极化性: 49.088844 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: -6.98
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6