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

• ChemBase编号: 616971
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(OCC2)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCO2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3/c1-22(20(23)16-7-8-19-15(11-16)9-10-24-19)13-17-12-18(21-25-17)14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: HISZGCBTAXDWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1955502
• LogD (pH = 7.4): 3.195551
• Log P: 3.195551
• 摩尔折射率: 95.3989 cm^3
• 极化性: 36.918606 Å^3
• 极化表面积: 55.57 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: 2.21
• LOG S: -3.53
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4