N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 744532
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2c(cc3c(c2)CCC3)OC)cccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H20N4O2/c1-26-18-10-14-6-4-5-13(14)9-15(18)11-21-20(25)17-8-3-2-7-16(17)19-22-12-23-24-19/h2-3,7-10,12H,4-6,11H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: YNNQIUKTYZXLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4552422
• LogD (pH = 7.4): 3.4399025
• Log P: 3.4554808
• 摩尔折射率: 112.2627 cm^3
• 极化性: 37.953175 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5