3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 654544
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1nn(c(n1)C)CCC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H20N6O2/c1-13-6-3-4-8-16(13)26-18-15(7-5-10-19-18)12-20-17(25)9-11-24-14(2)21-22-23-24/h3-8,10H,9,11-12H2,1-2H3,(H,20,25)
• InChIKey: FLDIDWWZHXEURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7224069
• LogD (pH = 7.4): 1.7224718
• Log P: 1.7224727
• 摩尔折射率: 109.5294 cm^3
• 极化性: 36.5398 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7