5-{4-[1-hydroxy-2-(morpholin-4-yl)ethyl]phenyl}thiophene-2-carboxylic acid

• ChemBase编号: 478149
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: s1c(ccc1c1ccc(C(CN2CCOCC2)O)cc1)C(=O)O
• Canonical SMILES: OC(c1ccc(cc1)c1ccc(s1)C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C17H19NO4S/c19-14(11-18-7-9-22-10-8-18)12-1-3-13(4-2-12)15-5-6-16(23-15)17(20)21/h1-6,14,19H,7-11H2,(H,20,21)
• InChIKey: VKSLKJAAAUEOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-hydroxy-2-(morpholin-4-yl)ethyl]phenyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{4-[1-hydroxy-2-(morpholin-4-yl)ethyl]phenyl}thiophene-2-carboxylic acid
• 别名: 5-[4-(1-hydroxy-2-morpholin-4-ylethyl)phenyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3317857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3967862
• LogD (pH = 7.4): -0.88423616
• Log P: -0.38996777
• 摩尔折射率: 88.7041 cm^3
• 极化性: 35.434467 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5