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

• ChemBase编号: 451951
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H23FN2O2/c1-13-10-14(2)20-18(11-13)15(3)21(24-20)22(26)25-8-9-27-19(12-25)16-4-6-17(23)7-5-16/h4-7,10-11,19,24H,8-9,12H2,1-3H3
• InChIKey: WPEPMEIQKXINCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5387073
• LogD (pH = 7.4): 4.5387073
• Log P: 4.5387073
• 摩尔折射率: 104.5911 cm^3
• 极化性: 40.227276 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: 2.94
• LOG S: -4.38
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2