5-(3-methylbutyl)-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 397558
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2noc(c2)C(C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C26H35N5O4/c1-17(2)8-11-26(24(33)31(25(34)28-26)16-20-7-5-6-12-27-20)19-9-13-30(14-10-19)23(32)21-15-22(18(3)4)35-29-21/h5-7,12,15,17-19H,8-11,13-14,16H2,1-4H3,(H,28,34)
• InChIKey: ZJRIAXQHTPLYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.877577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0939708
• LogD (pH = 7.4): 3.1106944
• Log P: 3.111057
• 摩尔折射率: 131.0356 cm^3
• 极化性: 50.084377 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: 2.4
• LOG S: -6.56
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6