N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 644695
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H17FN4O3/c1-25(10-18-22-15-7-2-3-8-16(15)23-18)20(26)17-11-28-19(24-17)12-27-14-6-4-5-13(21)9-14/h2-9,11H,10,12H2,1H3,(H,22,23)
• InChIKey: VITZLQJNTWBQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-[(3-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3411198
• LogD (pH = 7.4): 2.4636822
• Log P: 2.465548
• 摩尔折射率: 98.7365 cm^3
• 极化性: 38.531105 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.31
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6