4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 475245
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2CC(Oc3c(CC)cccc3)C2)cc1)NC
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H24N2O3S/c1-3-16-6-4-5-7-19(16)24-17-13-21(14-17)12-15-8-10-18(11-9-15)25(22,23)20-2/h4-11,17,20H,3,12-14H2,1-2H3
• InChIKey: KKRKKBVSNQLUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.71882
• LogD (pH = 7.4): 3.2216904
• Log P: 3.2346313
• 摩尔折射率: 99.5509 cm^3
• 极化性: 39.47622 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.85
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6