6-fluoro-N-(furan-2-ylmethyl)-N-methyl-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 651844
• 分子式: C14H12FN3O2
• 平均质量: 273.2623832
• 单一同位素质量: 273.09135486
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C14H12FN3O2/c1-18(8-10-3-2-6-20-10)14(19)13-16-11-5-4-9(15)7-12(11)17-13/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: DXXFEQQSHGZWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(furan-2-ylmethyl)-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-(furan-2-ylmethyl)-N-methyl-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-(2-furylmethyl)-N-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): 1.8617531
• LogD (pH = 7.4): 1.8255583
• Log P: 1.862463
• 摩尔折射率: 70.5374 cm^3
• 极化性: 27.312368 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: 2.0
• LOG S: -3.32
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3