N-[3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 861910
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1=C(CC(O1)CNC(=O)Nc1cc(NC(=O)COC)ccc1)CC
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C16H22N4O4/c1-3-11-8-14(24-20-11)9-17-16(22)19-13-6-4-5-12(7-13)18-15(21)10-23-2/h4-7,14H,3,8-10H2,1-2H3,(H,18,21)(H2,17,19,22)
• InChIKey: GIECVSKYWIDRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{3-[({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.657438
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1783504
• LogD (pH = 7.4): 1.1854224
• Log P: 1.1855156
• 摩尔折射率: 90.778 cm^3
• 极化性: 33.71948 Å^3
• 极化表面积: 101.05 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: 3
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7