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

• ChemBase编号: 478966
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H20N2O3/c1-14-9-10-20-18(11-14)15(2)21(26-20)22(25)24(3)13-17-12-19(23-27-17)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
• InChIKey: IZGOTOQGESYQTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4193006
• LogD (pH = 7.4): 4.419301
• Log P: 4.419301
• 摩尔折射率: 104.4271 cm^3
• 极化性: 41.30466 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: 2.68
• LOG S: -4.12
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4