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

• ChemBase编号: 542209
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCCN(c2ccccc2)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCCN(c1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-15-21-22-23-25(15)18-10-8-16(9-11-18)14-19(26)20-12-13-24(2)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,20,26)
• InChIKey: OIIQZQONZXDLOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0554075
• LogD (pH = 7.4): 2.0974185
• Log P: 2.0979815
• 摩尔折射率: 103.9777 cm^3
• 极化性: 38.567135 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7