4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 561134
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: s1c(ccc1C)CN(Cc1ccc(C(=O)O)cc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H24N2O2S/c1-14-4-9-17(23-14)13-20(11-10-19(2)3)12-15-5-7-16(8-6-15)18(21)22/h4-9H,10-13H2,1-3H3,(H,21,22)
• InChIKey: QUVAHPYQRJRJLH-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)benzoic acid
• IUPAC传统名: 4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)benzoic acid
• 别名: 4-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.658159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9709442
• LogD (pH = 7.4): 1.1373162
• Log P: 1.1361383
• 摩尔折射率: 96.4348 cm^3
• 极化性: 36.752403 Å^3
• 极化表面积: 43.78 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: 1.76
• LOG S: -3.13
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8