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

• ChemBase编号: 823115
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C17H26N6O2/c1-14(2)22(4)12-16-18-19-20-23(16)13-17(24)21(3)10-11-25-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
• InChIKey: BVKUHSMDGTZPII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15189159
• LogD (pH = 7.4): 0.84974575
• Log P: 0.9031003
• 摩尔折射率: 108.8241 cm^3
• 极化性: 36.828663 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.75
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8