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

• ChemBase编号: 462505
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CC(C2)Oc2c(CC)cccc2)C)CC1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C18H26N2O4S/c1-3-14-6-4-5-7-17(14)24-16-10-20(11-16)18(21)12-19(2)15-8-9-25(22,23)13-15/h4-7,15-16H,3,8-13H2,1-2H3
• InChIKey: ISZLYBSKDMVPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29512414
• LogD (pH = 7.4): 0.5739131
• Log P: 0.5789277
• 摩尔折射率: 96.1349 cm^3
• 极化性: 38.501915 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6