3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 600709
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)CC(=O)N1CCCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C20H27N5O3/c1-3-17-22-23-18(28-17)14-24(4-2)20(27)21-16-9-7-15(8-10-16)13-19(26)25-11-5-6-12-25/h7-10H,3-6,11-14H2,1-2H3,(H,21,27)
• InChIKey: DQJHZCSLCJEAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.356096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9682058
• LogD (pH = 7.4): 0.96820545
• Log P: 0.96820587
• 摩尔折射率: 108.5367 cm^3
• 极化性: 39.898655 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7