2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 679230
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-3-15-7-6-9-17(11-15)25-18-13-23(14-18)21(24)20-12-16-8-4-5-10-19(16)22(20)2/h4-12,18H,3,13-14H2,1-2H3
• InChIKey: GGSJEROLAOZDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylindole
• 别名: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.003959
• LogD (pH = 7.4): 4.003959
• Log P: 4.003959
• 摩尔折射率: 98.6861 cm^3
• 极化性: 38.82819 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: 2.67
• LOG S: -3.92
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4