(2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-1H-1,3-benzodiazol-5-yl)formamido]propanamide

• ChemBase ID: 735040
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)c2
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc2c(c1)ncn2C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H18N4O3/c1-22-10-20-14-9-12(4-7-16(14)22)18(25)21-15(17(19)24)8-11-2-5-13(23)6-3-11/h2-7,9-10,15,23H,8H2,1H3,(H2,19,24)(H,21,25)/t15-/m0/s1
• InChIKey: CLXPYCWUWWYJTA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-1H-1,3-benzodiazol-5-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-1,3-benzodiazol-5-yl)formamido]propanamide
• Synonyms: N-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503963
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0778624
• LogD (pH = 7.4): 1.1456671
• Log P: 1.1500624
• Molar Refractivity: 92.8409 cm^3
• Polarizability: 36.170258 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -1.67
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5