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

• ChemBase编号: 406358
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2ccncc2)CC)cc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H22N6O2/c1-3-28(15-17-7-9-24-10-8-17)23(30)20-11-19(18-5-4-6-22(14-18)31-2)12-21(13-20)29-16-25-26-27-29/h4-14,16H,3,15H2,1-2H3
• InChIKey: XLOGDGSGTQYNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-ethyl-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-ethyl-3'-methoxy-N-(4-pyridinylmethyl)-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): 2.5522244
• LogD (pH = 7.4): 2.6602058
• Log P: 2.6618254
• 摩尔折射率: 120.6684 cm^3
• 极化性: 46.17418 Å^3
• 极化表面积: 86.03 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: 7
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.04
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5