2-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,5-dimethyl-1H-indole

• ChemBase编号: 442537
• 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(cc2)C)C(=O)N1CC(C1)OCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)COC1CN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H21FN2O2/c1-13-3-8-19-18(9-13)14(2)20(23-19)21(25)24-10-17(11-24)26-12-15-4-6-16(22)7-5-15/h3-9,17,23H,10-12H2,1-2H3
• InChIKey: ZISWPYICLFXSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,5-dimethyl-1H-indole
• IUPAC传统名: 2-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,5-dimethyl-1H-indole
• 别名: 2-({3-[(4-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3,5-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.741531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0252857
• LogD (pH = 7.4): 4.0252857
• Log P: 4.0252857
• 摩尔折射率: 99.5499 cm^3
• 极化性: 38.46352 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: 2.52
• LOG S: -3.92
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4