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

• ChemBase编号: 673188
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: c1(scc(c1)CN1C(CC(=O)O)COCC1)C(=O)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-9(15)12-4-10(8-19-12)6-14-2-3-18-7-11(14)5-13(16)17/h4,8,11H,2-3,5-7H2,1H3,(H,16,17)
• InChIKey: FMFLDJVFOQMKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3755279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0104254
• LogD (pH = 7.4): -2.2161362
• Log P: -0.906402
• 摩尔折射率: 71.4221 cm^3
• 极化性: 27.7084 Å^3
• 极化表面积: 66.84 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: -0.04
• LOG S: -3.3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5