(benzylsulfamoyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine

• ChemBase编号: 518274
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(N(Cc1c(CN(C)C)cccc1)C)NCc1ccccc1
• Canonical SMILES: CN(Cc1ccccc1CN(S(=O)(=O)NCc1ccccc1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-20(2)14-17-11-7-8-12-18(17)15-21(3)24(22,23)19-13-16-9-5-4-6-10-16/h4-12,19H,13-15H2,1-3H3
• InChIKey: KSMYAHWUYJSXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine
• IUPAC传统名: (benzylsulfamoyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine
• 别名: N'-benzyl-N-{2-[(dimethylamino)methyl]benzyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.022946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8577497
• LogD (pH = 7.4): 0.88094777
• Log P: 2.0700672
• 摩尔折射率: 99.2996 cm^3
• 极化性: 39.327553 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6