(2S)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 639369
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@H](C(=O)O)Cc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H18N2O5/c1-11-14-4-3-13(25-2)10-16(14)26-17(11)18(22)21-15(19(23)24)9-12-5-7-20-8-6-12/h3-8,10,15H,9H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: PYXBDWFMRRMCIT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3-(4-pyridinyl)-L-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7783887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45875537
• LogD (pH = 7.4): -1.1195692
• Log P: 0.9805097
• Molar Refractivity: 93.2967 cm^3
• Polarizability: 36.57614 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.01
• LOG S: -2.2
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 6