1-methyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-indole

• ChemBase编号: 357553
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C21H22N2O2/c1-15-5-3-4-6-18(15)14-25-19-12-23(13-19)21(24)17-8-7-16-9-10-22(2)20(16)11-17/h3-11,19H,12-14H2,1-2H3
• InChIKey: GWXRIBAJPXEKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}indole
• 别名: 1-methyl-6-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6728373
• LogD (pH = 7.4): 3.6728375
• Log P: 3.6728375
• 摩尔折射率: 99.3115 cm^3
• 极化性: 38.83532 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 2.78
• LOG S: -4.01
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4