2-{4-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 414272
• 分子式: C14H15F2NO5
• 平均质量: 315.2694064
• 单一同位素质量: 315.09182903
• SMILES: C1(Oc2c(CN3C(CC(=O)O)COCC3)cccc2O1)(F)F
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C14H15F2NO5/c15-14(16)21-11-3-1-2-9(13(11)22-14)7-17-4-5-20-8-10(17)6-12(18)19/h1-3,10H,4-8H2,(H,18,19)
• InChIKey: BUVNEUGDUPMNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1086857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29088622
• LogD (pH = 7.4): -0.79461586
• Log P: 0.40198916
• 摩尔折射率: 67.9662 cm^3
• 极化性: 27.392727 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4