N-[4-({[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 746895
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-3-20(26)22-15-8-10-16(11-9-15)28-14-21(27)25(2)13-12-19-23-17-6-4-5-7-18(17)24-19/h4-11H,3,12-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KCAGNXJBWVQGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-(4-{2-[[2-(1H-benzimidazol-2-yl)ethyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.966495
• LogD (pH = 7.4): 2.18928
• Log P: 2.193124
• Molar Refractivity: 107.2608 cm^3
• Polarizability: 42.048256 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.89
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8