5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 320757
• 分子式: C24H39N5O4
• 平均质量: 461.59756
• 单一同位素质量: 461.30020475
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2c(onc2C)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C24H39N5O4/c1-16(2)7-10-24(22(31)29(23(32)25-24)14-13-27(5)6)19-8-11-28(12-9-19)21(30)15-20-17(3)26-33-18(20)4/h16,19H,7-15H2,1-6H3,(H,25,32)
• InChIKey: JICPWEGDVOXYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.2092085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5142335
• LogD (pH = 7.4): 0.23293006
• Log P: 1.379619
• 摩尔折射率: 127.1405 cm^3
• 极化性: 48.565613 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.22
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 7