2-(3-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 469893
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(nc2c(o1)cc(C(=O)NCc1nnn[nH]1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C17H14N6O3/c1-25-12-4-2-3-11(7-12)17-19-13-6-5-10(8-14(13)26-17)16(24)18-9-15-20-22-23-21-15/h2-8H,9H2,1H3,(H,18,24)(H,20,21,22,23)
• InChIKey: CAYJGWVRYOOMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-(1H-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1130624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11332162
• LogD (pH = 7.4): -0.2881788
• Log P: 1.3147101
• 摩尔折射率: 104.4632 cm^3
• 极化性: 35.97065 Å^3
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 5