2-(5-fluoro-2-methoxyphenyl)-2-[(furan-3-ylmethyl)(methyl)amino]acetic acid

• ChemBase编号: 766138
• 分子式: C15H16FNO4
• 平均质量: 293.2902432
• 单一同位素质量: 293.10633622
• SMILES: c1(C(N(Cc2cocc2)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccoc1)C)C(=O)O)F
• InChI: InChI=1S/C15H16FNO4/c1-17(8-10-5-6-21-9-10)14(15(18)19)12-7-11(16)3-4-13(12)20-2/h3-7,9,14H,8H2,1-2H3,(H,18,19)
• InChIKey: BKWUAEOCUBAPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[(furan-3-ylmethyl)(methyl)amino]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[(furan-3-ylmethyl)(methyl)amino]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[(3-furylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9873025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4397626
• LogD (pH = 7.4): -0.66964275
• Log P: 0.51900405
• 摩尔折射率: 74.2362 cm^3
• 极化性: 28.440886 Å^3
• 极化表面积: 62.91 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: 2.71
• LOG S: -5.72
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6