N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 637762
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: COCC(N(C(=O)c1ccccc1c1[nH]nnn1)C)c1ccccn1
• InChI: InChI=1S/C17H18N6O2/c1-23(15(11-25-2)14-9-5-6-10-18-14)17(24)13-8-4-3-7-12(13)16-19-21-22-20-16/h3-10,15H,11H2,1-2H3,(H,19,20,21,22)
• InChIKey: BBOZPTRPSIJGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1837964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11309043
• LogD (pH = 7.4): -0.2974521
• Log P: 0.87877035
• 摩尔折射率: 105.0143 cm^3
• 极化性: 35.266422 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.44
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6