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

• ChemBase编号: 749194
• 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(C(c2ncccc2)COC)C)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)c1nnn(n1)C)C)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-23(16(12-26-3)15-6-4-5-11-19-15)18(25)14-9-7-13(8-10-14)17-20-22-24(2)21-17/h4-11,16H,12H2,1-3H3
• InChIKey: IOEYSYSEOISCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.131462
• LogD (pH = 7.4): 2.1437209
• Log P: 2.1438797
• 摩尔折射率: 120.2303 cm^3
• 极化性: 37.015884 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 0.46
• LOG S: -0.86
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6