4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 431984
• 分子式: C18H27N3O2S2
• 平均质量: 381.55588
• 单一同位素质量: 381.15446912
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2sc(cc2)C)CCN(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H27N3O2S2/c1-15-5-8-17(24-15)14-21(12-11-20(3)4)13-16-6-9-18(10-7-16)25(22,23)19-2/h5-10,19H,11-14H2,1-4H3
• InChIKey: XYULRERBNGJMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-N-methylbenzenesulfonamide
• 别名: 4-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}methyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30817723
• LogD (pH = 7.4): 1.2712567
• Log P: 2.7969391
• 摩尔折射率: 106.2332 cm^3
• 极化性: 41.54358 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8