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

• ChemBase编号: 775267
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1oc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(o1)OCC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H27N3O4/c1-6-21-14(4)15(13(3)19-21)12-20(10-11-23-5)18(22)16-8-9-17(25-16)24-7-2/h8-9H,6-7,10-12H2,1-5H3
• InChIKey: BMTCLQJOPOTUNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4110713
• LogD (pH = 7.4): 1.4129852
• Log P: 1.4130096
• 摩尔折射率: 106.8351 cm^3
• 极化性: 36.030106 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.43
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 9