1,4-dimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 794862
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H22N2O2/c1-14-8-6-9-18-17(14)11-19(22(18)3)21(24)23-12-16(13-23)25-20-10-5-4-7-15(20)2/h4-11,16H,12-13H2,1-3H3
• InChIKey: QIJNUSMQMLKZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,4-dimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]indole
• 别名: 1,4-dimethyl-2-{[3-(2-methylphenoxy)-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): 4.072812
• LogD (pH = 7.4): 4.072812
• Log P: 4.072812
• 摩尔折射率: 99.1263 cm^3
• 极化性: 38.749725 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.85
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3