N-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 433734
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(nocc1)C(N(C(=O)COc1ccc(NC(=O)CC)cc1)C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C17H21N3O4/c1-4-16(21)18-13-5-7-14(8-6-13)23-11-17(22)20(3)12(2)15-9-10-24-19-15/h5-10,12H,4,11H2,1-3H3,(H,18,21)
• InChIKey: DZOWLAFFWQCQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[(1-isoxazol-3-ylethyl)(methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.759898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6114682
• LogD (pH = 7.4): 1.6114682
• Log P: 1.6114682
• 摩尔折射率: 89.7376 cm^3
• 极化性: 33.761036 Å^3
• 极化表面积: 84.67 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: 0.95
• LOG S: -2.43
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7