N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 725850
• 分子式: C21H19ClN4O4
• 平均质量: 426.85296
• 单一同位素质量: 426.10948279
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H19ClN4O4/c1-26(11-20-23-16-5-3-4-6-17(16)24-20)21(27)18-10-14(30-25-18)12-29-19-8-7-13(28-2)9-15(19)22/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: VBABQDQJVZCDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.91428
• LogD (pH = 7.4): 3.0368423
• Log P: 3.0387082
• 摩尔折射率: 111.0712 cm^3
• 极化性: 43.29138 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.42
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6