N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide

• ChemBase编号: 830273
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(CN(C(=O)c2cc3cc(oc3cc2)C)C)c(onc1C)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C17H18N2O3/c1-10-7-14-8-13(5-6-16(14)21-10)17(20)19(4)9-15-11(2)18-22-12(15)3/h5-8H,9H2,1-4H3
• InChIKey: MVPHVMSAPNXFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0498304
• LogD (pH = 7.4): 2.0498724
• Log P: 2.0498729
• 摩尔折射率: 84.7164 cm^3
• 极化性: 32.081993 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.01
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3