5-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-3-carboxamide

• ChemBase编号: 718915
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(oc1C)c1ccccc1Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C20H22ClN3O3/c1-14-17(10-19(27-14)16-6-4-5-7-18(16)21)20(25)24(8-9-26-3)13-15-11-22-23(2)12-15/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: VAENDLAPEIZIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]furan-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8875935
• LogD (pH = 7.4): 2.887673
• Log P: 2.8876739
• 摩尔折射率: 116.9709 cm^3
• 极化性: 40.84909 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: 3.32
• LOG S: -4.87
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7