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

• ChemBase编号: 857408
• 分子式: C17H21F3N6O2
• 平均质量: 398.3828496
• 单一同位素质量: 398.1678086
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6O2/c18-17(19,20)14-3-1-2-13(10-14)4-5-21-16(27)12-26-15(22-23-24-26)11-25-6-8-28-9-7-25/h1-3,10H,4-9,11-12H2,(H,21,27)
• InChIKey: ODWJECBLVQNLSB-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-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.61142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9195253
• LogD (pH = 7.4): 0.93428236
• Log P: 0.93447405
• 摩尔折射率: 108.6236 cm^3
• 极化性: 35.495358 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.77
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7