5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 390052
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H24N2O3S/c1-4-12-7-5-6-8-15(12)23-13-9-20(10-13)16(21)14-11-24-18(2,3)17(22)19-14/h5-8,13-14H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: XBOWZUXLAUWGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-2,2-dimethyl-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 10.967416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1979117
• LogD (pH = 7.4): 2.197809
• Log P: 2.197913
• 摩尔折射率: 94.6253 cm^3
• 极化性: 37.064697 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4