N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 385958
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2cc(oc2cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18N2O3/c1-14-10-17-11-16(8-9-20(17)25-14)21(24)23(2)13-18-12-19(22-26-18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
• InChIKey: MBHWEGROQNFTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-benzofuran-5-carboxamide
• 别名: N,2-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-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): 3.6720178
• LogD (pH = 7.4): 3.6720183
• Log P: 3.6720183
• 摩尔折射率: 99.6169 cm^3
• 极化性: 39.529835 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: 2.59
• LOG S: -3.94
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4