3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenyl methanesulfonate

• ChemBase编号: 798341
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: CS(=O)(=O)Oc1cc(ccc1)N(c1ccc(cc1)C)CC1=NCCN1
• Canonical SMILES: Cc1ccc(cc1)N(c1cccc(c1)OS(=O)(=O)C)CC1=NCCN1
• InChI: InChI=1S/C18H21N3O3S/c1-14-6-8-15(9-7-14)21(13-18-19-10-11-20-18)16-4-3-5-17(12-16)24-25(2,22)23/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
• InChIKey: JNQKKIOLUGUDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenyl methanesulfonate
• IUPAC传统名: 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenyl methanesulfonate
• 别名: 3-(n-(2-imidazolin-2-ylmethyl)-p-toluidino)phenol methanesulphonate

登记号

• CAS号: 65-28-1

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06671469
• LogD (pH = 7.4): 0.6655837
• Log P: 2.3231983
• 摩尔折射率: 97.0038 cm^3
• 极化性: 38.0109 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%