2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase编号: 382645
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(nnn1)CNC(=O)CC1c2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(12-15-11-10-14-6-4-5-9-17(14)15)20-13-18-21-22-23-24(18)16-7-2-1-3-8-16/h1-9,15H,10-13H2,(H,20,25)
• InChIKey: PJXZKLHOAQEJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.411026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6440747
• LogD (pH = 7.4): 2.6440744
• Log P: 2.6440747
• 摩尔折射率: 97.3476 cm^3
• 极化性: 36.7001 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.97
• LOG S: -4.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5