2-(5-{1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 625159
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)F)C(N1C[C@H](O[C@H](C1)C)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(N1C[C@H](C)O[C@@H](C1)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN5O2/c1-11-9-23(10-12(2)26-11)13(3)18-21-17(8-16(20)25)22-24(18)15-6-4-14(19)5-7-15/h4-7,11-13H,8-10H2,1-3H3,(H2,20,25)/t11-,12+,13?
• InChIKey: FZEFQWGBTKCGRE-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}-1-(4-fluorophenyl)-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-{1-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]ethyl}-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.077015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8364512
• LogD (pH = 7.4): 2.1690865
• Log P: 2.1755085
• 摩尔折射率: 96.8766 cm^3
• 极化性: 37.315693 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5