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

• ChemBase编号: 849559
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(Cc2ccc(cc2)C)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)Cn1nnnc1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O2/c1-16-4-6-18(7-5-16)14-25(12-13-28-3)21(27)20-10-8-19(9-11-20)15-26-17(2)22-23-24-26/h4-11H,12-15H2,1-3H3
• InChIKey: JWCIMJGKOXXXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6891603
• LogD (pH = 7.4): 2.689161
• Log P: 2.689161
• 摩尔折射率: 122.157 cm^3
• 极化性: 40.756683 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.4
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8