1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 577200
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-14-17(16-7-3-4-8-18(16)22-14)11-21(24)23-12-15(13-23)26-20-10-6-5-9-19(20)25-2/h3-10,15,22H,11-13H2,1-2H3
• InChIKey: QELIFDDHIUVWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9243474
• LogD (pH = 7.4): 2.9243474
• Log P: 2.9243474
• 摩尔折射率: 99.934 cm^3
• 极化性: 39.77585 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5