3,5,7-trimethyl-2-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-indole

• ChemBase编号: 760085
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-14-9-16(3)21-20(10-14)17(4)22(24-21)23(26)25-11-19(12-25)27-13-18-8-6-5-7-15(18)2/h5-10,19,24H,11-13H2,1-4H3
• InChIKey: GPOUAJFSTCWTFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9094267
• LogD (pH = 7.4): 4.9094267
• Log P: 4.9094267
• 摩尔折射率: 109.4159 cm^3
• 极化性: 42.37499 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: 3.39
• LOG S: -4.74
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4