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

• ChemBase编号: 791605
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(c(ccs1)C)CN(Cc1c(C(=O)O)cccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccccc1C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C20H20N2O2S/c1-15-9-11-25-19(15)14-22(13-17-7-4-5-10-21-17)12-16-6-2-3-8-18(16)20(23)24/h2-11H,12-14H2,1H3,(H,23,24)
• InChIKey: DPCBWGTXQQBSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.350431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6255785
• LogD (pH = 7.4): 1.4059826
• Log P: 1.6229955
• 摩尔折射率: 100.3341 cm^3
• 极化性: 38.391083 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.42
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7