N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 354163
• 分子式: C19H22F3N5O3
• 平均质量: 425.4048896
• 单一同位素质量: 425.16747425
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C(F)(F)F)cccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-12-9-26(10-13(2)30-12)18(29)16-11-27(25-24-16)8-7-23-17(28)14-5-3-4-6-15(14)19(20,21)22/h3-6,11-13H,7-10H2,1-2H3,(H,23,28)/t12-,13+
• InChIKey: REZOPSUVXZHLAG-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-2-(trifluoromethyl)benzamide
• 别名: N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.152096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.072608
• LogD (pH = 7.4): 2.072608
• Log P: 2.072608
• 摩尔折射率: 113.7681 cm^3
• 极化性: 37.52574 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5