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

• ChemBase编号: 322241
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H20N4O4/c1-25(11-19-22-16-8-3-4-9-17(16)23-19)21(26)18-12-29-20(24-18)13-28-15-7-5-6-14(10-15)27-2/h3-10,12H,11,13H2,1-2H3,(H,22,23)
• InChIKey: VMTWLWQKCGHWHI-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.0407467
• LogD (pH = 7.4): 2.163309
• Log P: 2.1651747
• 摩尔折射率: 104.9833 cm^3
• 极化性: 41.372105 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: 2.07
• LOG S: -3.81
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6