3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 572434
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: n1(nnnc1)c1cc(C(=O)N(C(c2nocc2)C)C)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C21H20N6O3/c1-14(20-8-9-30-23-20)26(2)21(28)17-10-16(15-4-6-19(29-3)7-5-15)11-18(12-17)27-13-22-24-25-27/h4-14H,1-3H3
• InChIKey: PQQMBKPDRYZEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-4'-methoxy-N-methyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.537471
• LogD (pH = 7.4): 2.5374713
• Log P: 2.5374713
• 摩尔折射率: 113.4904 cm^3
• 极化性: 43.049038 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5