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

• ChemBase编号: 642389
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O3S/c1-16(2)15(21)18-12(9-23-16)14(20)19-7-10(8-19)22-13-6-4-3-5-11(13)17/h3-6,10,12H,7-9H2,1-2H3,(H,18,21)
• InChIKey: PTWSSUOMWSABHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.227994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8439604
• LogD (pH = 7.4): 1.8433964
• Log P: 1.8439677
• 摩尔折射率: 89.7879 cm^3
• 极化性: 35.391357 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3