N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide

• ChemBase编号: 390007
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C19H20N2O2/c1-12-7-13(2)20-17(8-12)11-21(4)19(22)15-5-6-18-16(10-15)9-14(3)23-18/h5-10H,11H2,1-4H3
• InChIKey: AOXMTZUKJLIADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)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): 2.5059907
• LogD (pH = 7.4): 2.8559635
• Log P: 2.862987
• 摩尔折射率: 90.4868 cm^3
• 极化性: 35.215042 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.33
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3