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

• ChemBase编号: 375277
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1=C(CC(O1)CNC(=O)Nc1c(OC2CCN(CC2)C)cccc1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccccc1OC1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-3-14-12-16(26-22-14)13-20-19(24)21-17-6-4-5-7-18(17)25-15-8-10-23(2)11-9-15/h4-7,15-16H,3,8-13H2,1-2H3,(H2,20,21,24)
• InChIKey: FMTSJDHQOSXFGM-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-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.977204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90793633
• LogD (pH = 7.4): 0.8445517
• Log P: 1.9910616
• 摩尔折射率: 101.3759 cm^3
• 极化性: 38.776176 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6