5-fluoro-2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase编号: 781406
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H21FN2O2/c22-17-7-9-19-16(12-17)13-20(23-19)21(25)24-10-11-26-18(14-24)8-6-15-4-2-1-3-5-15/h1-5,7,9,12-13,18,23H,6,8,10-11,14H2
• InChIKey: MFJYYVDRRDUDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-indole
• 别名: 5-fluoro-2-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 12.39494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7316728
• LogD (pH = 7.4): 3.731669
• Log P: 3.731673
• 摩尔折射率: 98.8235 cm^3
• 极化性: 38.549004 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4