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

• ChemBase编号: 380215
• 分子式: C19H25F3N6O
• 平均质量: 410.4366096
• 单一同位素质量: 410.20419411
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)C(F)(F)F)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H25F3N6O/c1-26(12-15-7-6-8-16(11-15)19(20,21)22)18(29)14-28-17(23-24-25-28)13-27-9-4-2-3-5-10-27/h6-8,11H,2-5,9-10,12-14H2,1H3
• InChIKey: JYCXNFPEEZHJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1695709
• LogD (pH = 7.4): 2.3058856
• Log P: 2.382924
• 摩尔折射率: 116.4338 cm^3
• 极化性: 38.363506 Å^3
• 极化表面积: 67.15 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: 3.12
• LOG S: -2.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6