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

• ChemBase编号: 415718
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(C2Cc3c(C2)cccc3)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H19N5O/c1-23(17-11-15-5-3-4-6-16(15)12-17)19(25)14-9-7-13(8-10-14)18-20-22-24(2)21-18/h3-10,17H,11-12H2,1-2H3
• InChIKey: WNJKQMDYIAERHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5297875
• LogD (pH = 7.4): 3.5297875
• Log P: 3.5297875
• 摩尔折射率: 119.8554 cm^3
• 极化性: 36.47979 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3