2-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 642866
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c1-23-18-8-7-17(26-2)11-15(18)12-19(23)21(25)24-9-10-27-20(13-24)14-3-5-16(22)6-4-14/h3-8,11-12,20H,9-10,13H2,1-2H3
• InChIKey: WWERWKFIQYHZOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0644479
• LogD (pH = 7.4): 3.0644479
• Log P: 3.0644479
• 摩尔折射率: 100.8274 cm^3
• 极化性: 39.217964 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3