7-fluoro-3-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 405947
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)oc2c(c1C)cccc2F
• Canonical SMILES: CC(N(C(=O)c1oc2c(c1C)cccc2F)Cc1nccn1C)C
• InChI: InChI=1S/C18H20FN3O2/c1-11(2)22(10-15-20-8-9-21(15)4)18(23)16-12(3)13-6-5-7-14(19)17(13)24-16/h5-9,11H,10H2,1-4H3
• InChIKey: IKDKGWYLTWEQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N-isopropyl-3-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N-isopropyl-3-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1342897
• LogD (pH = 7.4): 2.6650653
• Log P: 2.6827147
• 摩尔折射率: 89.8645 cm^3
• 极化性: 34.512398 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.98
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3