2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 780832
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(cc(no1)CNC(=O)C(c1cc(ccc1)C)N(C)C)c1occc1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1noc(c1)c1ccco1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-6-4-7-14(10-13)18(22(2)3)19(23)20-12-15-11-17(25-21-15)16-8-5-9-24-16/h4-11,18H,12H2,1-3H3,(H,20,23)
• InChIKey: VLVHLNLEGXYSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.089365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47657093
• LogD (pH = 7.4): 2.0513382
• Log P: 2.3327005
• 摩尔折射率: 95.1277 cm^3
• 极化性: 37.438656 Å^3
• 极化表面积: 71.51 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: 1
• Log P: 2.94
• LOG S: -4.18
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6