N-{1-[3-(2-chlorophenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase编号: 756604
• 分子式: C13H17ClN2O4S
• 平均质量: 332.80308
• 单一同位素质量: 332.05975571
• SMILES: N1(C(=O)C(NS(=O)(=O)C)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C13H17ClN2O4S/c1-9(15-21(2,18)19)13(17)16-7-10(8-16)20-12-6-4-3-5-11(12)14/h3-6,9-10,15H,7-8H2,1-2H3
• InChIKey: RYHNNQDEFRMRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-chlorophenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(2-chlorophenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{2-[3-(2-chlorophenoxy)-1-azetidinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.136083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51191115
• LogD (pH = 7.4): 0.51121426
• Log P: 0.51192003
• 摩尔折射率: 78.2159 cm^3
• 极化性: 31.699606 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4