N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-1-benzofuran-7-carboxamide

• ChemBase编号: 423639
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(c1c2oc(cc2ccc1)C)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cccc2c1oc(c2)C)C)c1ccccn1
• InChI: InChI=1S/C19H20N2O3/c1-13-11-14-7-6-8-15(18(14)24-13)19(22)21(2)17(12-23-3)16-9-4-5-10-20-16/h4-11,17H,12H2,1-3H3
• InChIKey: JOBXZDICJWMZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-1-benzofuran-7-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,2-dimethyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3708305
• LogD (pH = 7.4): 2.3830185
• Log P: 2.3831763
• 摩尔折射率: 91.6429 cm^3
• 极化性: 36.05589 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.77
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5