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

• ChemBase编号: 719769
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2nocc2)C)cc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C20H18N6O3/c1-25(12-17-6-7-29-22-17)20(27)16-8-15(14-4-3-5-19(11-14)28-2)9-18(10-16)26-13-21-23-24-26/h3-11,13H,12H2,1-2H3
• InChIKey: MEEHXGQWLQAQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(3-isoxazolylmethyl)-3'-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): 1.9687068
• LogD (pH = 7.4): 1.9687071
• Log P: 1.9687071
• 摩尔折射率: 108.9965 cm^3
• 极化性: 41.212524 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: 1.77
• LOG S: -3.4
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5