2-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 559247
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c2nc([nH]c2ccc1)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)6-4-7-15-12-22(10-11-24-15)19(23)16-8-5-9-17-18(16)21-14(3)20-17/h5,8-9,13,15H,4,6-7,10-12H2,1-3H3,(H,20,21)
• InChIKey: RFXCGXIDCOSCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-4-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.827729
• LogD (pH = 7.4): 3.0187151
• Log P: 3.0218832
• Molar Refractivity: 94.6499 cm^3
• Polarizability: 37.626953 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.49
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5