6-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 614474
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C15H14FN3O2/c1-9-3-5-11(21-9)8-19(2)15(20)14-17-12-6-4-10(16)7-13(12)18-14/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: BWFNQWTYANTCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(5-methyl-2-furyl)methyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.389972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0613146
• LogD (pH = 7.4): 2.0251195
• Log P: 2.0620244
• 摩尔折射率: 75.6871 cm^3
• 极化性: 29.07232 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3