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

• ChemBase编号: 451591
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: N1(C(=O)Cc2cc(SC)ccc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H21NO3S/c1-22-17-8-3-4-9-18(17)23-15-12-20(13-15)19(21)11-14-6-5-7-16(10-14)24-2/h3-10,15H,11-13H2,1-2H3
• InChIKey: VQPBAROWYBTKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethanone
• 别名: 3-(2-methoxyphenoxy)-1-{[3-(methylthio)phenyl]acetyl}azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2542412
• LogD (pH = 7.4): 3.2542412
• Log P: 3.2542412
• 摩尔折射率: 96.4567 cm^3
• 极化性: 37.685936 Å^3
• 极化表面积: 38.77 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: 3.03
• LOG S: -4.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6