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

• ChemBase ID: 840171
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)NCc1ccncc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-11-22-8-6-17(15)12-23-21(26)20-10-19(27-24-20)14-25-9-7-16-4-2-3-5-18(16)13-25/h2-6,8,10-11H,7,9,12-14H2,1H3,(H,23,26)
• InChIKey: OOBXIHRCDFCCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.169914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8862342
• LogD (pH = 7.4): 2.3487794
• Log P: 2.4439394
• Molar Refractivity: 104.9424 cm^3
• Polarizability: 39.12618 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.66
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5