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

• ChemBase编号: 711924
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: s1c(ccc1C)CN(Cc1c(C(=O)O)cccc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccccc1C(=O)O)Cc1ccc(s1)C
• InChI: InChI=1S/C17H21NO3S/c1-13-7-8-15(22-13)12-18(9-4-10-19)11-14-5-2-3-6-16(14)17(20)21/h2-3,5-8,19H,4,9-12H2,1H3,(H,20,21)
• InChIKey: NXTVQPMYQGQOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3157332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49373585
• LogD (pH = 7.4): 0.48527092
• Log P: 0.49504
• 摩尔折射率: 89.5734 cm^3
• 极化性: 34.012775 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: 3.09
• LOG S: -4.17
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8