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

• ChemBase编号: 541016
• 分子式: C16H19F3N6O3
• 平均质量: 400.3556696
• 单一同位素质量: 400.14707316
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3N6O3/c17-16(18,19)28-13-3-1-2-12(8-13)9-20-15(26)11-25-14(21-22-23-25)10-24-4-6-27-7-5-24/h1-3,8H,4-7,9-11H2,(H,20,26)
• InChIKey: CRTLTYFAMCYUCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.270031
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1841272
• LogD (pH = 7.4): 1.198884
• Log P: 1.1990759
• 摩尔折射率: 100.9652 cm^3
• 极化性: 34.459488 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.99
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7