N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 701145
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H19N5O3/c1-13-7-8-14(10-21-13)27-12-15-9-18(24-28-15)20(26)25(2)11-19-22-16-5-3-4-6-17(16)23-19/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: SOPZTLOJVPLVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1728921
• LogD (pH = 7.4): 1.5007298
• Log P: 1.5060325
• 摩尔折射率: 102.2378 cm^3
• 极化性: 39.726215 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.77
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6