N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 733679
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-12-23-9-7-18(16)13-25(2)22(27)21-11-20(28-24-21)15-26-10-8-17-5-3-4-6-19(17)14-26/h3-7,9,11-12H,8,10,13-15H2,1-2H3
• InChIKey: ORTQQDRQGSBYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1108071
• LogD (pH = 7.4): 2.572616
• Log P: 2.6676157
• Molar Refractivity: 109.8391 cm^3
• Polarizability: 40.966644 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -2.54
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5