[(4-methanesulfonylphenyl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 741608
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(cc2)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-4-9-16-17(10-13)20-18(19-16)12-21(2)11-14-5-7-15(8-6-14)24(3,22)23/h4-10H,11-12H2,1-3H3,(H,19,20)
• InChIKey: FURAKBFSVYJCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-[4-(methylsulfonyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.750752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9512098
• LogD (pH = 7.4): 2.3437796
• Log P: 2.3522704
• 摩尔折射率: 96.4956 cm^3
• 极化性: 39.03293 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.02
• LOG S: -2.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5