2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole

• ChemBase编号: 647417
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C22H24N2O3/c1-4-15-7-5-6-8-21(15)27-18-13-24(14-18)22(25)20-11-16-9-10-17(26-3)12-19(16)23(20)2/h5-12,18H,4,13-14H2,1-3H3
• InChIKey: BERQKVCDZRSMIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.846288
• LogD (pH = 7.4): 3.846288
• Log P: 3.846288
• 摩尔折射率: 105.1493 cm^3
• 极化性: 41.327454 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: 2.58
• LOG S: -4.06
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5