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

• ChemBase编号: 450990
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C18H16FN5O/c1-10-3-5-12-14(7-10)21-16(20-12)9-24(2)18(25)17-22-13-6-4-11(19)8-15(13)23-17/h3-8H,9H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: LDWJLWXAYRJJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.389075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4024763
• LogD (pH = 7.4): 2.6331487
• Log P: 2.6750624
• 摩尔折射率: 91.4252 cm^3
• 极化性: 36.49054 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.87
• LOG S: -5.22
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3