2-(2-methoxy-4-methylphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 742528
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H18N6O4/c1-9-4-5-12(13(6-9)24-3)25-8-14-18-11(7-26-14)16(23)17-10(2)15-19-21-22-20-15/h4-7,10H,8H2,1-3H3,(H,17,23)(H,19,20,21,22)
• InChIKey: FCUVKJISBYJUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.046037
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.24648832
• LogD (pH = 7.4): -0.61093205
• Log P: 0.993216
• 摩尔折射率: 92.9718 cm^3
• 极化性: 34.037846 Å^3
• 极化表面积: 128.05 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: 8
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.86
• 极化表面积: 128.05 Å^2
• 可自由旋转的化学键: 7