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

• ChemBase编号: 823340
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H23N5O/c1-21(2,13-14-11-15-7-3-4-8-16(15)12-14)22-20(27)18-10-6-5-9-17(18)19-23-25-26-24-19/h3-10,14H,11-13H2,1-2H3,(H,22,27)(H,23,24,25,26)
• InChIKey: RAMMVRAKGUWFMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.134061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.630734
• LogD (pH = 7.4): 2.2172365
• Log P: 3.8196914
• 摩尔折射率: 118.2085 cm^3
• 极化性: 40.102562 Å^3
• 极化表面积: 83.56 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: 3.61
• LOG S: -4.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5