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

• ChemBase编号: 707887
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2cc(OC)ccc2)cc(c1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c1-30-22-9-5-6-17(12-22)10-11-24-23(29)20-13-19(18-7-3-2-4-8-18)14-21(15-20)28-16-25-26-27-28/h2-9,12-16H,10-11H2,1H3,(H,24,29)
• InChIKey: VKCLTMQZSGATDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5876746
• LogD (pH = 7.4): 3.5876749
• Log P: 3.5876749
• 摩尔折射率: 117.935 cm^3
• 极化性: 45.245552 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.189665
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 4.29
• LOG S: -6.1
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6