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

• ChemBase编号: 579440
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1cn(nc1)CC)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C18H21N3O3/c1-5-21-11-13(9-19-21)10-20(3)18(22)17-12(2)15-7-6-14(23-4)8-16(15)24-17/h6-9,11H,5,10H2,1-4H3
• InChIKey: TWYREQGHHGATOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-N,3-dimethyl-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): 2.2151787
• LogD (pH = 7.4): 2.215253
• Log P: 2.215254
• 摩尔折射率: 103.4174 cm^3
• 极化性: 35.509563 Å^3
• 极化表面积: 60.5 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: 2.64
• LOG S: -3.84
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5