2-{4-[2-(5-acetylthiophen-3-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 604725
• 分子式: C14H17NO5S
• 平均质量: 311.35348
• 单一同位素质量: 311.08274365
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H17NO5S/c1-9(16)12-4-10(8-21-12)5-13(17)15-2-3-20-7-11(15)6-14(18)19/h4,8,11H,2-3,5-7H2,1H3,(H,18,19)
• InChIKey: LMQIWOJBSOKOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(5-acetylthiophen-3-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(5-acetylthiophen-3-yl)acetyl]morpholin-3-yl}acetic acid
• 别名: {4-[(5-acetyl-3-thienyl)acetyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.3169274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93052155
• LogD (pH = 7.4): -2.6724095
• Log P: 0.27819517
• 摩尔折射率: 75.8026 cm^3
• 极化性: 29.306961 Å^3
• 极化表面积: 83.91 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: 1
• Log P: 0.11
• LOG S: -1.56
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5