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

• ChemBase ID: 726585
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H21ClN4O2/c17-12-3-4-13-14(11-12)20-15(19-13)5-7-18-16(22)6-9-21-8-1-2-10-23-21/h3-4,11H,1-2,5-10H2,(H,18,22)(H,19,20)
• InChIKey: SEEQNPMHZCAFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1127859
• LogD (pH = 7.4): 1.263363
• Log P: 1.2657167
• Molar Refractivity: 88.3385 cm^3
• Polarizability: 35.78705 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: 2.25
• LOG S: -3.58
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6