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

• ChemBase编号: 557498
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C18H20FN3O2/c1-4-6-14(17-20-9-10-22(17)3)21-18(23)15-11(2)12-7-5-8-13(19)16(12)24-15/h5,7-10,14H,4,6H2,1-3H3,(H,21,23)
• InChIKey: UPLQBVZPWXAADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7116492
• LogD (pH = 7.4): 3.206441
• Log P: 3.221511
• 摩尔折射率: 89.4193 cm^3
• 极化性: 34.51226 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.53
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5