N-(2-methoxyethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 345662
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2cnccc2)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1nnn(n1)C)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-23-21-17(20-22-23)15-5-7-16(8-6-15)18(25)24(10-11-26-2)13-14-4-3-9-19-12-14/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: FFPYJGIFNKTKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-(2-methoxyethyl)-4-(2-methyl-2H-tetrazol-5-yl)-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7372311
• LogD (pH = 7.4): 1.8090407
• Log P: 1.8100574
• 摩尔折射率: 121.0072 cm^3
• 极化性: 37.015663 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 0.36
• LOG S: -0.78
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7