methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl}benzoate

• ChemBase ID: 314920
• Molecular Formular: C25H26N4O5S
• Molecular Mass: 494.56274
• Monoisotopic Mass: 494.16239095
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C25H26N4O5S/c1-17-27-21(16-35-17)11-28-12-22(34-15-18-7-9-26-10-8-18)13-29(14-23(28)30)24(31)19-3-5-20(6-4-19)25(32)33-2/h3-10,16,22H,11-15H2,1-2H3
• InChIKey: VQGZTQSXCLXVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl}benzoate
• Synonyms: methyl 4-{[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.37248
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2235684
• LogD (pH = 7.4): 1.3274345
• Log P: 1.3289778
• Molar Refractivity: 129.5952 cm^3
• Polarizability: 49.541653 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.44
• LOG S: -2.79
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7