3-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 715570
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H21NO4S/c1-2-14-5-3-4-6-16(14)22-15-10-18(11-15)17(19)9-13-7-8-23(20,21)12-13/h3-8,13,15H,2,9-12H2,1H3
• InChIKey: AZIVSYZHRCAPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-3-(2-ethylphenoxy)azetidine

理论计算性质

JChem

• Acid pKa: 14.78385
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1166583
• LogD (pH = 7.4): 1.1166584
• Log P: 1.1166584
• 摩尔折射率: 88.1777 cm^3
• 极化性: 34.891468 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5