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

• ChemBase编号: 449298
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-9-4-5-10(2)14-13(9)11(3)15(21-14)16(23)22-6-7-24-12(8-22)17(18,19)20/h4-5,12,21H,6-8H2,1-3H3
• InChIKey: KBGAVJDDEMFQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194269
• 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: 32.051037 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