N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 361541
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)CCN1OCCCC1)C(C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C(C)C)CCN1CCCCO1
• InChI: InChI=1S/C19H28N4O2/c1-13(2)18(19-20-15-7-6-14(3)12-16(15)21-19)22-17(24)8-10-23-9-4-5-11-25-23/h6-7,12-13,18H,4-5,8-11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: AOZVASZNOSAMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.154267
• LogD (pH = 7.4): 2.3901925
• Log P: 2.39434
• Molar Refractivity: 97.365 cm^3
• Polarizability: 39.36308 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -4.49
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6