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

• ChemBase编号: 369969
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C18H28N6O2/c1-14(2)23(5)12-17-19-20-21-24(17)13-18(25)22(4)10-11-26-16-8-6-15(3)7-9-16/h6-9,14H,10-13H2,1-5H3
• InChIKey: FXCCPZUOJDPTTP-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-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3615298
• LogD (pH = 7.4): 1.3631672
• Log P: 1.4165217
• 摩尔折射率: 113.8653 cm^3
• 极化性: 38.589603 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: 2.48
• LOG S: -1.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8