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

• ChemBase编号: 432361
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1CCCC1)Cc1ccc(NC(=O)NCC2ON=C(C2)CC)cc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-2-15-12-17(26-22-15)13-20-19(25)21-16-7-5-14(6-8-16)11-18(24)23-9-3-4-10-23/h5-8,17H,2-4,9-13H2,1H3,(H2,20,21,25)
• InChIKey: DNZNNFNOHDEBMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7945886
• LogD (pH = 7.4): 1.8057377
• Log P: 1.8058821
• 摩尔折射率: 99.9258 cm^3
• 极化性: 37.789326 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6