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

• ChemBase编号: 758464
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(Oc3ccccc3)nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19(17-11-5-4-10-16(17)18-23-25-26-24-18)22-13-14-7-6-12-21-20(14)28-15-8-2-1-3-9-15/h1-12H,13H2,(H,22,27)(H,23,24,25,26)
• InChIKey: COHBPQUZCUCMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.13439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7407267
• LogD (pH = 7.4): 1.3272135
• Log P: 2.9296677
• 摩尔折射率: 116.4053 cm^3
• 极化性: 39.367916 Å^3
• 极化表面积: 105.68 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: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6