3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 550526
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2noc(c2)CCC)CC1)CCN(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H37N5O4/c1-4-8-22-19-23(29-36-22)24(33)31-15-12-21(13-16-31)27(14-11-20-9-6-5-7-10-20)25(34)32(26(35)28-27)18-17-30(2)3/h5-7,9-10,19,21H,4,8,11-18H2,1-3H3,(H,28,35)
• InChIKey: NCGVOHNEFGXTEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1484165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12943654
• LogD (pH = 7.4): 1.8765393
• Log P: 3.023241
• 摩尔折射率: 138.196 cm^3
• 极化性: 52.490807 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.77
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 7