N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 437562
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1cc2cc(oc2cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23N3O3/c1-4-22-13-15(11-20-22)12-21(7-8-24-3)19(23)16-5-6-18-17(10-16)9-14(2)25-18/h5-6,9-11,13H,4,7-8,12H2,1-3H3
• InChIKey: FIOULIVGQAGION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-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): 2.0920134
• LogD (pH = 7.4): 2.0920877
• Log P: 2.0920887
• 摩尔折射率: 108.2287 cm^3
• 极化性: 37.358597 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.08
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7