2-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 402585
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(C(=O)N(C(C(=O)O)c2cnccc2)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C19H18N2O5/c1-11-14-7-6-13(25-3)9-15(14)26-17(11)18(22)21(2)16(19(23)24)12-5-4-8-20-10-12/h4-10,16H,1-3H3,(H,23,24)
• InChIKey: BKQFDLLEQHHUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido](pyridin-3-yl)acetic acid
• 别名: [[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl](methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5949073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27934965
• LogD (pH = 7.4): -1.282981
• Log P: 0.9507585
• 摩尔折射率: 93.4384 cm^3
• 极化性: 36.572666 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5