N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 736431
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c2c([nH]c1CCCNC(=O)CCN1OCCCC1)ccc(c2C)C
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-7-8-16-19(15(14)2)22-17(21-16)6-5-10-20-18(24)9-12-23-11-3-4-13-25-23/h7-8H,3-6,9-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: LNKYLPOOXNBBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.31244
• LogD (pH = 7.4): 1.9548473
• Log P: 1.977176
• Molar Refractivity: 98.3711 cm^3
• Polarizability: 39.285706 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.09
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7