4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 505684
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H22N2O2/c1-3-15-7-4-5-10-20(15)25-16-13-23(14-16)21(24)18-8-6-9-19-17(18)11-12-22(19)2/h4-12,16H,3,13-14H2,1-2H3
• InChIKey: XMDKSZYPWXMDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylindole
• 别名: 4-{[3-(2-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): 4.083958
• LogD (pH = 7.4): 4.083958
• Log P: 4.083958
• 摩尔折射率: 98.8086 cm^3
• 极化性: 38.826458 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: 3.03
• LOG S: -4.23
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4