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

• ChemBase编号: 862727
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2noc(c2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C24H31N5O4/c1-16(2)7-10-24(22(31)29(23(32)26-24)15-19-6-4-5-11-25-19)18-8-12-28(13-9-18)21(30)20-14-17(3)33-27-20/h4-6,11,14,16,18H,7-10,12-13,15H2,1-3H3,(H,26,32)
• InChIKey: SSSRTZOHXZOQEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.882433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2064755
• LogD (pH = 7.4): 2.2232008
• Log P: 2.2235618
• 摩尔折射率: 122.04 cm^3
• 极化性: 46.418343 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: 1.47
• LOG S: -5.77
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6