5-(2-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 355334
• 分子式: C17H15ClN2O3
• 平均质量: 330.7656
• 单一同位素质量: 330.07712003
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H15ClN2O3/c1-11-9-12(23-19-11)10-20(2)17(21)16-8-7-15(22-16)13-5-3-4-6-14(13)18/h3-9H,10H2,1-2H3
• InChIKey: GKLNOCOALHIOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6431415
• LogD (pH = 7.4): 2.6431458
• Log P: 2.6431458
• 摩尔折射率: 87.6628 cm^3
• 极化性: 33.89738 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4