N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide

• ChemBase编号: 584979
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N(Cc1c(c(c(cn1)C)OC)C)C)c1cc2cc(oc2cc1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C20H22N2O3/c1-12-10-21-17(14(3)19(12)24-5)11-22(4)20(23)15-6-7-18-16(9-15)8-13(2)25-18/h6-10H,11H2,1-5H3
• InChIKey: YCUYNCCWCBAXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,2-dimethyl-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): 2.1367898
• LogD (pH = 7.4): 3.0304897
• Log P: 3.087367
• 摩尔折射率: 97.3997 cm^3
• 极化性: 37.723656 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: 2.83
• LOG S: -4.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4