2-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,4,7-trimethyl-1H-indole

• ChemBase编号: 417673
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC1CN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H23FN2O2/c1-13-8-9-14(2)20-19(13)15(3)21(24-20)22(26)25-10-17(11-25)27-12-16-6-4-5-7-18(16)23/h4-9,17,24H,10-12H2,1-3H3
• InChIKey: MVRGDCPTRUBGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,4,7-trimethyl-1H-indole
• 别名: 2-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.194173
• 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: 40.228092 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: 2.98
• LOG S: -4.42
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4