N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 824623
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c2OCCc2ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc2c1OCC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H27N3O3/c1-5-23-15(3)18(14(2)21-23)13-22(10-12-25-4)20(24)17-8-6-7-16-9-11-26-19(16)17/h6-8H,5,9-13H2,1-4H3
• InChIKey: LORUUXMFLHQAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.944614
• LogD (pH = 7.4): 1.9465282
• Log P: 1.9465526
• 摩尔折射率: 113.7519 cm^3
• 极化性: 38.30766 Å^3
• 极化表面积: 56.59 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: 2.4
• LOG S: -3.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7