3,5,7-trimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase编号: 370762
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-9-6-10(2)14-12(7-9)11(3)15(21-14)16(23)22-4-5-24-13(8-22)17(18,19)20/h6-7,13,21H,4-5,8H2,1-3H3
• InChIKey: RSQUQAUYACUVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.050084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6266284
• LogD (pH = 7.4): 3.6266284
• Log P: 3.6266284
• 摩尔折射率: 85.2122 cm^3
• 极化性: 32.0507 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2