N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 555232
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2c(C)cccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1nnn(n1)C)Cc1ccccc1C
• InChI: InChI=1S/C19H21N5O/c1-4-24(13-17-8-6-5-7-14(17)2)19(25)16-11-9-15(10-12-16)18-20-22-23(3)21-18/h5-12H,4,13H2,1-3H3
• InChIKey: GKHVTIPMNAGRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: N-ethyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(2-methylphenyl)methyl]benzamide
• 别名: N-ethyl-N-(2-methylbenzyl)-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): 4.012481
• LogD (pH = 7.4): 4.012481
• Log P: 4.012481
• 摩尔折射率: 121.9104 cm^3
• 极化性: 37.132915 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5