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

• ChemBase编号: 425039
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c2oc(cc2ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc2c1oc(c2)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H27N3O3/c1-6-24-16(4)19(15(3)22-24)13-23(10-11-26-5)21(25)18-9-7-8-17-12-14(2)27-20(17)18/h7-9,12H,6,10-11,13H2,1-5H3
• InChIKey: WEVCZBJYSBHEHT-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-methyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-1-benzofuran-7-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4210815
• LogD (pH = 7.4): 2.4229956
• Log P: 2.4230201
• 摩尔折射率: 117.9699 cm^3
• 极化性: 40.887352 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: 2.55
• LOG S: -4.07
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7