[(4-methanesulfonylphenyl)methyl](methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 829651
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c3c(nccc3)ccc2)C)cc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H20N2O2S/c1-21(13-15-8-10-17(11-9-15)24(2,22)23)14-16-5-3-7-19-18(16)6-4-12-20-19/h3-12H,13-14H2,1-2H3
• InChIKey: RFAOTWOSYQNXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9507329
• LogD (pH = 7.4): 2.4313428
• Log P: 2.637079
• 摩尔折射率: 97.1382 cm^3
• 极化性: 39.590588 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 1.99
• LOG S: -2.37
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5