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

• ChemBase编号: 342009
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H20N4O4/c1-25(12-20-22-17-8-3-4-9-18(17)23-20)21(26)19-11-16(29-24-19)13-28-15-7-5-6-14(10-15)27-2/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: QNOCLDARGMGKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-[(3-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): 2.3102353
• LogD (pH = 7.4): 2.4327977
• Log P: 2.4346635
• 摩尔折射率: 106.2664 cm^3
• 极化性: 41.376476 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: 2.49
• LOG S: -4.51
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6