N,3,6,7-tetramethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 462978
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CN(C(=O)c1oc2c(c1C)ccc(c2C)C)C
• InChI: InChI=1S/C18H20N2O3/c1-10-6-7-15-13(4)17(22-16(15)12(10)3)18(21)20(5)9-14-8-11(2)23-19-14/h6-8H,9H2,1-5H3
• InChIKey: LTQOTJFWJPMGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6,7-tetramethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6,7-tetramethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,3,6,7-tetramethyl-N-[(5-methyl-3-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): 3.2606773
• LogD (pH = 7.4): 3.2606785
• Log P: 3.2606788
• 摩尔折射率: 89.4541 cm^3
• 极化性: 33.856853 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: 2.0
• LOG S: -3.19
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3