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

• ChemBase编号: 543723
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H23FN2O3/c1-22(2)19(14-6-4-7-15(21)10-14)20(24)23-12-18(13-23)26-17-9-5-8-16(11-17)25-3/h4-11,18-19H,12-13H2,1-3H3
• InChIKey: HNNZDHDAXAFYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-2-[3-(3-methoxyphenoxy)-1-azetidinyl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2976255
• LogD (pH = 7.4): 2.6295538
• Log P: 2.762314
• 摩尔折射率: 96.9792 cm^3
• 极化性: 37.674114 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6