N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 865515
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(Cc2cc(C(F)(F)F)ccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1nnnc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O/c1-13-23-24-25-27(13)12-14-6-8-16(9-7-14)18(28)26(2)11-15-4-3-5-17(10-15)19(20,21)22/h3-10H,11-12H2,1-2H3
• InChIKey: AYTATXVNQJVKBG-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-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: N-methyl-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: N-methyl-4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[3-(trifluoromethyl)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.100563
• LogD (pH = 7.4): 3.1005635
• Log P: 3.1005635
• 摩尔折射率: 112.046 cm^3
• 极化性: 35.726574 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6