5-(3,4-dimethylphenoxymethyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 497277
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H24N4O4/c1-14-4-5-17(10-15(14)2)30-13-18-12-21(27-31-18)23(28)24-9-8-22-25-19-7-6-16(29-3)11-20(19)26-22/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: KCCOLLNMJFHOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.6076355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.113727
• LogD (pH = 7.4): 3.4674246
• Log P: 3.4748428
• 摩尔折射率: 116.1515 cm^3
• 极化性: 44.901142 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.88
• LOG S: -6.21
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7