{1-[4-(4-methanesulfonylphenyl)phenyl]propyl}(methyl)amine

• ChemBase编号: 779795
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: S(=O)(=O)(c1ccc(c2ccc(cc2)C(NC)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)NC
• InChI: InChI=1S/C17H21NO2S/c1-4-17(18-2)15-7-5-13(6-8-15)14-9-11-16(12-10-14)21(3,19)20/h5-12,17-18H,4H2,1-3H3
• InChIKey: KKUVDYLGBGXKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-methanesulfonylphenyl)phenyl]propyl}(methyl)amine
• IUPAC传统名: {1-[4-(4-methanesulfonylphenyl)phenyl]propyl}(methyl)amine
• 别名: N-methyl-1-[4'-(methylsulfonyl)biphenyl-4-yl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 19.698778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25107777
• LogD (pH = 7.4): 0.5731448
• Log P: 2.958226
• 摩尔折射率: 87.3886 cm^3
• 极化性: 36.187553 Å^3
• 极化表面积: 46.17 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.62
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5