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

• ChemBase编号: 662260
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: N1(C(=O)C(NS(=O)(=O)C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-4-12-7-5-6-8-14(12)21-13-9-17(10-13)15(18)11(2)16-22(3,19)20/h5-8,11,13,16H,4,9-10H2,1-3H3
• InChIKey: SXVSGNXUOQUVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{2-[3-(2-ethylphenoxy)-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): 0.8658565
• LogD (pH = 7.4): 0.86515963
• Log P: 0.8658654
• 摩尔折射率: 83.0533 cm^3
• 极化性: 33.338715 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.32
• LOG S: -2.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5