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

• ChemBase编号: 595754
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(CCOc2c(ccc(c2)C)C)C)cc1
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)Cc1ccc(cc1)n1nnnc1C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-15-5-6-16(2)20(13-15)28-12-11-25(4)21(27)14-18-7-9-19(10-8-18)26-17(3)22-23-24-26/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: HBEONHKIOLLUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.082785
• LogD (pH = 7.4): 3.0827851
• Log P: 3.0827851
• 摩尔折射率: 110.9914 cm^3
• 极化性: 41.63286 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: 3.18
• LOG S: -4.68
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7