2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 661663
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H21FN2O2/c1-12-8-13(2)19-16(9-12)14(3)20(23-19)21(25)24-10-15(11-24)26-18-7-5-4-6-17(18)22/h4-9,15,23H,10-11H2,1-3H3
• InChIKey: ZJTJKZLULAXMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 2-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-3,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.049941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.505259
• LogD (pH = 7.4): 4.505259
• Log P: 4.505259
• 摩尔折射率: 99.4872 cm^3
• 极化性: 38.375874 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3