5-benzyl-5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 692815
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)CC)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCN1CCCC1
• InChI: InChI=1S/C27H35N5O4/c1-2-22-18-23(29-36-22)24(33)31-14-10-21(11-15-31)27(19-20-8-4-3-5-9-20)25(34)32(26(35)28-27)17-16-30-12-6-7-13-30/h3-5,8-9,18,21H,2,6-7,10-17,19H2,1H3,(H,28,35)
• InChIKey: BUBGZAAFORNOSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.050207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25766906
• LogD (pH = 7.4): 1.5064497
• Log P: 2.5399013
• 摩尔折射率: 136.535 cm^3
• 极化性: 51.769867 Å^3
• 极化表面积: 98.99 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: 1.29
• LOG S: -4.42
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 7