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

• ChemBase编号: 581317
• 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)c2noc(c2)CC)CC1)CCc1sccc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C25H27N5O4S/c1-2-19-15-21(28-34-19)22(31)29-11-7-17(8-12-29)25(18-5-3-10-26-16-18)23(32)30(24(33)27-25)13-9-20-6-4-14-35-20/h3-6,10,14-17H,2,7-9,11-13H2,1H3,(H,27,33)
• InChIKey: NLUIKYPJQOKHAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4778712
• LogD (pH = 7.4): 2.5337403
• Log P: 2.5351412
• 摩尔折射率: 130.4309 cm^3
• 极化性: 49.168274 Å^3
• 极化表面积: 108.64 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: 1.31
• LOG S: -6.76
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6