5-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 671334
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cscc1)CCN(C)C)O
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C17H22N2O3S/c1-18(2)6-7-19(11-14-5-8-23-12-14)10-13-3-4-16(20)15(9-13)17(21)22/h3-5,8-9,12,20H,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: HATYOCVLCBDEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-2-hydroxybenzoic acid
• 别名: 5-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3812585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6374118
• LogD (pH = 7.4): 0.7043538
• Log P: 0.7064803
• 摩尔折射率: 93.5753 cm^3
• 极化性: 35.60448 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.4
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8