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

• ChemBase编号: 578753
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-15-6-4-5-7-16(15)14-27-19-12-24(13-19)22(25)21-11-17-10-18(26-3)8-9-20(17)23(21)2/h4-11,19H,12-14H2,1-3H3
• InChIKey: AYJXMQSYTMSRBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4351673
• LogD (pH = 7.4): 3.4351673
• Log P: 3.4351673
• 摩尔折射率: 105.6522 cm^3
• 极化性: 41.338917 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5