4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(1-phenylbutyl)benzamide

• ChemBase编号: 746971
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC(c2ccccc2)CCC)cc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H21N5O/c1-3-7-17(14-8-5-4-6-9-14)20-19(25)16-12-10-15(11-13-16)18-21-23-24(2)22-18/h4-6,8-13,17H,3,7H2,1-2H3,(H,20,25)
• InChIKey: ADHQUJYEDWNBCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.251246
• LogD (pH = 7.4): 4.251246
• Log P: 4.251246
• 摩尔折射率: 120.7677 cm^3
• 极化性: 37.210197 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4