N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 864056
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: CCn1c(CCNC(=O)CCN2CCCCO2)nc2c1cccc2
• InChI: InChI=1S/C18H26N4O2/c1-2-22-16-8-4-3-7-15(16)20-17(22)9-11-19-18(23)10-13-21-12-5-6-14-24-21/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,19,23)
• InChIKey: NINCCBHTRAKDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.884804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0742872
• LogD (pH = 7.4): 1.2395419
• Log P: 1.2421559
• Molar Refractivity: 93.179 cm^3
• Polarizability: 37.519184 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7