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

• ChemBase编号: 629222
• 分子式: C15H28N6O2
• 平均质量: 324.42182
• 单一同位素质量: 324.22737417
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C15H28N6O2/c1-12(2)19(3)10-14-16-17-18-21(14)11-15(22)20(4)9-13-7-5-6-8-23-13/h12-13H,5-11H2,1-4H3
• InChIKey: SUAUZIRPAKJVHG-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-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9327835
• LogD (pH = 7.4): 0.06885385
• Log P: 0.122208424
• 摩尔折射率: 101.1276 cm^3
• 极化性: 33.912327 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: 0.0
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6