4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzoic acid

• ChemBase编号: 628392
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: s1c(ccc1C)CN(Cc1ccc(C(=O)O)cc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21NO3S/c1-13-3-8-16(22-13)12-18(9-2-10-19)11-14-4-6-15(7-5-14)17(20)21/h3-8,19H,2,9-12H2,1H3,(H,20,21)
• InChIKey: KMSDTGVKXFGUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzoic acid
• IUPAC传统名: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzoic acid
• 别名: 4-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6839807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49272555
• LogD (pH = 7.4): 0.48520866
• Log P: 0.49609202
• 摩尔折射率: 89.5734 cm^3
• 极化性: 34.01241 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 3.39
• LOG S: -4.42
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8