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

• ChemBase编号: 559844
• 分子式: C18H23F3N6O2
• 平均质量: 412.4094296
• 单一同位素质量: 412.18345867
• SMILES: c1(n(nnn1)CCC(=O)NCCc1c(C(F)(F)F)cccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N6O2/c19-18(20,21)15-4-2-1-3-14(15)5-7-22-17(28)6-8-27-16(23-24-25-27)13-26-9-11-29-12-10-26/h1-4H,5-13H2,(H,22,28)
• InChIKey: WYZHPJGDPRQGDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.119844
• LogD (pH = 7.4): 1.1707969
• Log P: 1.1714867
• 摩尔折射率: 113.323 cm^3
• 极化性: 37.30768 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.57
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8