N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 785661
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(Cc2ccncc2)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)Cc1ccc(cc1)n1cnnn1)Cc1ccncc1
• InChI: InChI=1S/C18H20N6O2/c1-26-11-10-23(13-16-6-8-19-9-7-16)18(25)12-15-2-4-17(5-3-15)24-14-20-21-22-24/h2-9,14H,10-13H2,1H3
• InChIKey: SXQKQDYERKPXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.63904965
• LogD (pH = 7.4): 0.74703354
• Log P: 0.7486531
• 摩尔折射率: 99.4153 cm^3
• 极化性: 37.30416 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 0.47
• LOG S: -0.87
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0