N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 458531
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1occc1)Cc1ncccc1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H18N4O2/c1-14-22-18-8-7-15(11-19(18)23-14)20(25)24(13-17-6-4-10-26-17)12-16-5-2-3-9-21-16/h2-11H,12-13H2,1H3,(H,22,23)
• InChIKey: ZJRQTOQYASRTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.197432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7580107
• LogD (pH = 7.4): 2.0482755
• Log P: 2.0535536
• 摩尔折射率: 97.218 cm^3
• 极化性: 38.071266 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.25
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5