2-hydroxy-5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzoic acid

• ChemBase编号: 819777
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c(ccs1)C)Cc1ncccc1)O
• Canonical SMILES: Cc1ccsc1CN(Cc1ccc(c(c1)C(=O)O)O)Cc1ccccn1
• InChI: InChI=1S/C20H20N2O3S/c1-14-7-9-26-19(14)13-22(12-16-4-2-3-8-21-16)11-15-5-6-18(23)17(10-15)20(24)25/h2-10,23H,11-13H2,1H3,(H,24,25)
• InChIKey: CSVKIGGAJFAFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzoic acid
• 别名: 2-hydroxy-5-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.5194507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9307028
• LogD (pH = 7.4): 1.6363186
• Log P: 1.9344016
• 摩尔折射率: 102.315 cm^3
• 极化性: 39.004494 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -3.47
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7