2-(4-{[4-(difluoromethoxy)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 727307
• 分子式: C14H17F2NO4
• 平均质量: 301.2858864
• 单一同位素质量: 301.11256447
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C14H17F2NO4/c15-14(16)21-12-3-1-10(2-4-12)8-17-5-6-20-9-11(17)7-13(18)19/h1-4,11,14H,5-9H2,(H,18,19)
• InChIKey: FPYLANIJDCVZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(difluoromethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-(difluoromethoxy)benzyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2268958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3952001
• LogD (pH = 7.4): -0.7523558
• Log P: -0.39344448
• 摩尔折射率: 70.6015 cm^3
• 极化性: 27.334494 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.34
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5