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

• ChemBase ID: 330309
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: n1(c2c(C(=O)NCCCC(=O)OC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COC(=O)CCCNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C25H30N4O4/c1-16(2)24(31)28-19-13-20(25(32)26-12-8-11-22(30)33-4)23-21(14-19)27-17(3)29(23)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16H,8,11-12,15H2,1-4H3,(H,26,32)(H,28,31)
• InChIKey: YMYAGSRSIQCBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-7-yl]formamido}butanoate
• IUPAC Traditional name: methyl 4-{[3-benzyl-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazol-4-yl]formamido}butanoate
• Synonyms: methyl 4-({[1-benzyl-5-(isobutyrylamino)-2-methyl-1H-benzimidazol-7-yl]carbonyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.813495
• LogD (pH = 7.4): 3.0320833
• Log P: 3.035818
• Molar Refractivity: 127.2661 cm^3
• Polarizability: 49.13445 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.04
• LOG S: -5.99
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8