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

• ChemBase编号: 351527
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nnn[nH]1)c1c(NC(=O)CC2c3c(CC2)cccc3)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1[nH]nnn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H17N5O/c24-17(11-13-10-9-12-5-1-2-6-14(12)13)19-16-8-4-3-7-15(16)18-20-22-23-21-18/h1-8,13H,9-11H2,(H,19,24)(H,20,21,22,23)
• InChIKey: QGQUDPGZGSXVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.161585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9347664
• LogD (pH = 7.4): 1.5052838
• Log P: 3.1071393
• 摩尔折射率: 105.3937 cm^3
• 极化性: 34.855972 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4