2-[4-(dimethylamino)phenyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 695567
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H24N2O3/c1-21(2)16-10-8-15(9-11-16)12-20(23)22-13-17(14-22)25-19-7-5-4-6-18(19)24-3/h4-11,17H,12-14H2,1-3H3
• InChIKey: SSDXBUZEYXXNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: (4-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6397576
• LogD (pH = 7.4): 2.7327437
• Log P: 2.734068
• 摩尔折射率: 98.1264 cm^3
• 极化性: 37.624813 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6