N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 420388
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(Cc2c3c(nccc3)ccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1nnnc1C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20N6O/c1-15-23-24-25-27(15)13-16-8-10-17(11-9-16)21(28)26(2)14-18-5-3-7-20-19(18)6-4-12-22-20/h3-12H,13-14H2,1-2H3
• InChIKey: AWQVNUMWFQPYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3622856
• LogD (pH = 7.4): 2.380137
• Log P: 2.3803697
• 摩尔折射率: 119.9936 cm^3
• 极化性: 41.22574 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5