2-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 720291
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(C(=O)N2Cc3c(CC2)cccc3)no1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-15-23-19-8-4-5-9-21(19)26(15)14-18-12-20(24-28-18)22(27)25-11-10-16-6-2-3-7-17(16)13-25/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: BZOZMIRVSOZTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4141774
• LogD (pH = 7.4): 3.0422156
• Log P: 3.0634687
• Molar Refractivity: 106.66 cm^3
• Polarizability: 40.969074 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -4.93
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3