2-(4-{6-amino-5-cyano-4-[5-(hydroxymethyl)furan-2-yl]-3-methylpyridin-2-yl}phenoxy)acetic acid

• ChemBase编号: 533783
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: c1(c2c(c(nc(c2C)c2ccc(OCC(=O)O)cc2)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C20H17N3O5/c1-11-18(16-7-6-14(9-24)28-16)15(8-21)20(22)23-19(11)12-2-4-13(5-3-12)27-10-17(25)26/h2-7,24H,9-10H2,1H3,(H2,22,23)(H,25,26)
• InChIKey: KXFYBNBXBABEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-amino-5-cyano-4-[5-(hydroxymethyl)furan-2-yl]-3-methylpyridin-2-yl}phenoxy)acetic acid
• IUPAC传统名: 4-{6-amino-5-cyano-4-[5-(hydroxymethyl)furan-2-yl]-3-methylpyridin-2-yl}phenoxyacetic acid
• 别名: (4-{6-amino-5-cyano-4-[5-(hydroxymethyl)-2-furyl]-3-methylpyridin-2-yl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4844832
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.07516884
• LogD (pH = 7.4): -1.282427
• Log P: 1.9125912
• 摩尔折射率: 101.2103 cm^3
• 极化性: 40.261703 Å^3
• 极化表面积: 142.6 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: 7
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 142.6 Å^2
• 可自由旋转的化学键: 6