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

• ChemBase编号: 841350
• 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(CCOc2c(cc(cc2)C)C)C)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1ccc(cc1)Cn1nnnc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-15-5-10-20(16(2)13-15)28-12-11-25(4)21(27)19-8-6-18(7-9-19)14-26-17(3)22-23-24-26/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: DOEUMEPABYHFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-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): 3.1691337
• LogD (pH = 7.4): 3.1691344
• Log P: 3.1691344
• 摩尔折射率: 122.0943 cm^3
• 极化性: 40.668808 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.74
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7