N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 857332
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nnnc1C)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cn1nnnc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H20N6O2/c1-12-6-4-7-13(2)17(12)26-18-15(8-5-9-19-18)10-20-16(25)11-24-14(3)21-22-23-24/h4-9H,10-11H2,1-3H3,(H,20,25)
• InChIKey: FEHCJRAUWFCPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.62
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.99

JChem

• 摩尔折射率: 109.8712 cm^3
• 极化性: 36.46524 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.517966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9988161
• LogD (pH = 7.4): 1.9988805
• Log P: 1.9988813