N-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 495144
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(C1)Oc1c(CC)cccc1)C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N2O4S/c1-4-13-7-5-6-8-15(13)22-14-11-18(12-14)16(19)9-10-17(2)23(3,20)21/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: DPDKHWZWMCUGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7577899
• LogD (pH = 7.4): 0.75778997
• Log P: 0.75778997
• 摩尔折射率: 88.1555 cm^3
• 极化性: 35.17176 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6