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

• ChemBase编号: 444383
• 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)OC)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-16-8-7-15(24-4)10-17(16)25-18(13)19(23)21(2)9-5-6-14-11-20-22(3)12-14/h7-8,10-12H,5-6,9H2,1-4H3
• InChIKey: JKCVVOSQWDMUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 2.591572
• LogD (pH = 7.4): 2.5916746
• Log P: 2.591676
• 摩尔折射率: 108.0248 cm^3
• 极化性: 37.352406 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: 1.4
• LOG S: -2.88
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6