2-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 623395
• 分子式: C18H17NO3S
• 平均质量: 327.39748
• 单一同位素质量: 327.09291441
• SMILES: C(=O)(c1c(CN(Cc2cscc2)Cc2occc2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H17NO3S/c20-18(21)17-6-2-1-4-15(17)11-19(10-14-7-9-23-13-14)12-16-5-3-8-22-16/h1-9,13H,10-12H2,(H,20,21)
• InChIKey: JHXINBDYTISKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3498094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1500763
• LogD (pH = 7.4): 1.0312537
• Log P: 1.1477613
• 摩尔折射率: 90.5788 cm^3
• 极化性: 34.402363 Å^3
• 极化表面积: 53.68 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: 3.68
• LOG S: -4.73
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7