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

• ChemBase编号: 424203
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2noc(c2)CC)CC1)Cc1cscc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1
• InChI: InChI=1S/C24H25N5O4S/c1-2-19-12-20(27-33-19)21(30)28-9-5-17(6-10-28)24(18-4-3-8-25-13-18)22(31)29(23(32)26-24)14-16-7-11-34-15-16/h3-4,7-8,11-13,15,17H,2,5-6,9-10,14H2,1H3,(H,26,32)
• InChIKey: KNQPSHHWCUYAKU-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-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.163387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.056769
• LogD (pH = 7.4): 2.112517
• Log P: 2.1140406
• 摩尔折射率: 125.7814 cm^3
• 极化性: 47.335434 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: 1.03
• LOG S: -5.98
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5