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

• ChemBase编号: 709411
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: S1(=O)(=O)CC(CC(=O)N2CC(C2)Oc2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H23NO4S/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/h3-6,13,15H,2,7-12H2,1H3
• InChIKey: JRINZSLWBPETAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0291951
• LogD (pH = 7.4): 1.0291952
• Log P: 1.0291952
• 摩尔折射率: 88.1572 cm^3
• 极化性: 35.137127 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: 1.03
• LOG S: -2.54
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5