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

• ChemBase编号: 816958
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(C(c2ncccc2)COC)C)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)Cn1cnnn1)C)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-23(17(12-26-2)16-5-3-4-10-19-16)18(25)15-8-6-14(7-9-15)11-24-13-20-21-22-24/h3-10,13,17H,11-12H2,1-2H3
• InChIKey: ZTZFXPKNAZBCPX-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-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1160846
• LogD (pH = 7.4): 1.1282728
• Log P: 1.1284306
• 摩尔折射率: 109.7413 cm^3
• 极化性: 36.35458 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: -0.01
• LOG S: -1.77
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7