2-(3-acetyl-2-fluorophenyl)-2-[(furan-3-ylmethyl)(methyl)amino]acetic acid

• ChemBase编号: 759630
• 分子式: C16H16FNO4
• 平均质量: 305.3009432
• 单一同位素质量: 305.10633622
• SMILES: c1(c(c(C(=O)C)ccc1)F)C(N(Cc1cocc1)C)C(=O)O
• Canonical SMILES: CN(C(c1cccc(c1F)C(=O)C)C(=O)O)Cc1cocc1
• InChI: InChI=1S/C16H16FNO4/c1-10(19)12-4-3-5-13(14(12)17)15(16(20)21)18(2)8-11-6-7-22-9-11/h3-7,9,15H,8H2,1-2H3,(H,20,21)
• InChIKey: CMGXIOFCFLNZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-2-fluorophenyl)-2-[(furan-3-ylmethyl)(methyl)amino]acetic acid
• IUPAC传统名: (3-acetyl-2-fluorophenyl)[(furan-3-ylmethyl)(methyl)amino]acetic acid
• 别名: (3-acetyl-2-fluorophenyl)[(3-furylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9612567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53636354
• LogD (pH = 7.4): -0.98112804
• Log P: 0.98972386
• 摩尔折射率: 78.1758 cm^3
• 极化性: 29.656538 Å^3
• 极化表面积: 70.75 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: 2.19
• LOG S: -5.37
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6