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

• ChemBase编号: 723329
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCc1c(Oc3cnc(cc3)C)nccc1)c2
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H17N5O3/c1-12-4-6-15(11-22-12)28-19-14(3-2-8-21-19)10-23-18(26)13-5-7-16-17(9-13)25-20(27)24-16/h2-9,11H,10H2,1H3,(H,23,26)(H2,24,25,27)
• InChIKey: UXCYPXVRYRNVPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5979838
• LogD (pH = 7.4): 1.7329156
• Log P: 1.7349689
• 摩尔折射率: 105.4145 cm^3
• 极化性: 38.3504 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 5