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

• ChemBase编号: 863081
• 分子式: C18H22F4N6O2
• 平均质量: 430.3998928
• 单一同位素质量: 430.17403685
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc(C(F)(F)F)ccc1F)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cc(ccc1F)C(F)(F)F)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H22F4N6O2/c19-15-4-3-14(18(20,21)22)10-13(15)11-23-17(29)2-1-5-28-16(24-25-26-28)12-27-6-8-30-9-7-27/h3-4,10H,1-2,5-9,11-12H2,(H,23,29)
• InChIKey: KADNRBMMNHBUTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 85.17 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.154462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2659302
• LogD (pH = 7.4): 1.313546
• Log P: 1.3141887
• 摩尔折射率: 113.5394 cm^3
• 极化性: 37.13052 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9