methyl 2-{[7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 523768
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NC(C(=O)OC)CCSC)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(C(=O)OC)CCSC
• InChI: InChI=1S/C25H30N4O5S/c1-29-22-19(26-21(30)10-12-33-2)14-17(24(31)28-18(11-13-35-4)25(32)34-3)15-20(22)27-23(29)16-8-6-5-7-9-16/h5-9,14-15,18H,10-13H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: JPBMSSPNFKCKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[7-(3-methoxypropanamido)-1-methyl-2-phenyl-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-({7-[(3-methoxypropanoyl)amino]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}carbonyl)methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.280134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7012393
• LogD (pH = 7.4): 2.7265987
• Log P: 2.7269382
• Molar Refractivity: 147.394 cm^3
• Polarizability: 53.639168 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.26
• LOG S: -7.04
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 9