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

• ChemBase编号: 438586
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-9-3-4-12-11(7-9)10(2)14(20-12)15(22)21-5-6-23-13(8-21)16(17,18)19/h3-4,7,13,20H,5-6,8H2,1-2H3
• InChIKey: BOAVGEJHIPEILH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.741629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1132069
• LogD (pH = 7.4): 3.1132069
• Log P: 3.113207
• 摩尔折射率: 80.171 cm^3
• 极化性: 30.3019 Å^3

Provided by Chembridge

• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.84