N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 377649
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H20N4O2/c1-14-5-3-6-15(2)20(14)28-22-17(7-4-10-23-22)12-24-21(27)16-8-9-18-19(11-16)26-13-25-18/h3-11,13H,12H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: RKXUCRWNQRAJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.864579
• LogD (pH = 7.4): 3.9607706
• Log P: 3.9622085
• 摩尔折射率: 108.036 cm^3
• 极化性: 41.883503 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.2
• LOG S: -4.65
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5