[(4-{[5-(methanesulfonylmethyl)pyridin-2-yl]oxy}phenyl)methyl]dimethylamine

• ChemBase编号: 786197
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S(=O)(=O)(Cc1cnc(Oc2ccc(CN(C)C)cc2)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)Oc1ccc(cn1)CS(=O)(=O)C)C
• InChI: InChI=1S/C16H20N2O3S/c1-18(2)11-13-4-7-15(8-5-13)21-16-9-6-14(10-17-16)12-22(3,19)20/h4-10H,11-12H2,1-3H3
• InChIKey: BSYVASUDNBHBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[5-(methanesulfonylmethyl)pyridin-2-yl]oxy}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{[5-(methanesulfonylmethyl)pyridin-2-yl]oxy}phenyl)methyl]dimethylamine
• 别名: N,N-dimethyl-1-[4-({5-[(methylsulfonyl)methyl]pyridin-2-yl}oxy)phenyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.81682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6558788
• LogD (pH = 7.4): 0.038543086
• Log P: 1.3941597
• 摩尔折射率: 88.0027 cm^3
• 极化性: 34.65864 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.06
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6