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

• ChemBase编号: 834961
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: c1(oc(c(c1)C)C)CN1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1oc(c(c1)C)C
• InChI: InChI=1S/C13H19NO4/c1-9-5-12(18-10(9)2)7-14-3-4-17-8-11(14)6-13(15)16/h5,11H,3-4,6-8H2,1-2H3,(H,15,16)
• InChIKey: SPRHCRSGQLQJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,5-dimethylfuran-2-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(4,5-dimethylfuran-2-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(4,5-dimethyl-2-furyl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7978916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1782224
• LogD (pH = 7.4): -1.5863444
• Log P: -1.1875726
• 摩尔折射率: 66.7112 cm^3
• 极化性: 25.662514 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.97
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4