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

• ChemBase编号: 780110
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: C(=O)(N(Cc1occc1)Cc1ccncc1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C19H16N6O2/c26-19(17-6-2-1-5-16(17)18-21-23-24-22-18)25(13-15-4-3-11-27-15)12-14-7-9-20-10-8-14/h1-11H,12-13H2,(H,21,22,23,24)
• InChIKey: QTNGTLSFXZNBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2-furylmethyl)-N-(pyridin-4-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.0800185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54412276
• LogD (pH = 7.4): 0.23922148
• Log P: 0.72638655
• 摩尔折射率: 111.7512 cm^3
• 极化性: 37.345184 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 0.48
• LOG S: -0.94
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6