N-cyclohexyl-3-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}propanamide

• ChemBase ID: 708095
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(nc2c(n1C)cccc2)CN(CCC(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-22(13-12-19(24)20-15-8-4-3-5-9-15)14-18-21-16-10-6-7-11-17(16)23(18)2/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,20,24)
• InChIKey: XSJXKYCJYCBLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}propanamide
• Synonyms: N-cyclohexyl-3-{methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.833197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43525636
• LogD (pH = 7.4): 2.071908
• Log P: 2.4287434
• Molar Refractivity: 96.252 cm^3
• Polarizability: 38.68805 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.07
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6