N-(3,5-dimethoxyphenyl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}acetamide

• ChemBase编号: 515399
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(nocc1)C(N(CC(=O)Nc1cc(cc(c1)OC)OC)C)C
• Canonical SMILES: COc1cc(NC(=O)CN(C(c2nocc2)C)C)cc(c1)OC
• InChI: InChI=1S/C16H21N3O4/c1-11(15-5-6-23-18-15)19(2)10-16(20)17-12-7-13(21-3)9-14(8-12)22-4/h5-9,11H,10H2,1-4H3,(H,17,20)
• InChIKey: HNHPDJXHYXPQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-[(1-isoxazol-3-ylethyl)(methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.831018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2213529
• LogD (pH = 7.4): 1.5208303
• Log P: 1.5263668
• 摩尔折射率: 87.3027 cm^3
• 极化性: 32.902794 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.74
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7