N-(2-methoxyethyl)-3,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 559199
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1oc2c(c1C)ccc(c2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-5-6-16-14(2)18(25-17(16)9-13)19(23)22(7-8-24-4)12-15-10-20-21(3)11-15/h5-6,9-11H,7-8,12H2,1-4H3
• InChIKey: IAOOYFYDLONNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N-(2-methoxyethyl)-3,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.482483
• LogD (pH = 7.4): 2.4825623
• Log P: 2.4825633
• 摩尔折射率: 108.2903 cm^3
• 极化性: 37.289646 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.94
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6