2-{1-[5-(2-chlorophenyl)furan-2-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 539258
• 分子式: C19H15ClN2O4
• 平均质量: 370.7864
• 单一同位素质量: 370.07203465
• SMILES: C(=O)(c1oc(c2c(Cl)cccc2)cc1)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C(=O)O)C)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H15ClN2O4/c1-22(17(19(24)25)12-5-4-10-21-11-12)18(23)16-9-8-15(26-16)13-6-2-3-7-14(13)20/h2-11,17H,1H3,(H,24,25)
• InChIKey: RFSISWUAUVBQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2-chlorophenyl)furan-2-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: {1-[5-(2-chlorophenyl)furan-2-yl]-N-methylformamido}(pyridin-3-yl)acetic acid
• 别名: [[5-(2-chlorophenyl)-2-furoyl](methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6859968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1334509
• LogD (pH = 7.4): -0.45283908
• Log P: 1.7838546
• 摩尔折射率: 95.4248 cm^3
• 极化性: 37.61308 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.11
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5