2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 692199
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1coc2c1cc(Cl)c(c2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22ClN3O3/c1-13-6-18-16(8-17(13)20)15(12-26-18)7-19(24)23(4-5-25-3)11-14-9-21-22(2)10-14/h6,8-10,12H,4-5,7,11H2,1-3H3
• InChIKey: SXXAITPNLDQUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6332705
• LogD (pH = 7.4): 2.6333497
• Log P: 2.6333508
• 摩尔折射率: 112.2278 cm^3
• 极化性: 39.45005 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: 2.54
• LOG S: -4.11
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7