(3R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 570902
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c(cc(o1)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-24(13-17-10-18(23-26-17)16-7-4-8-21-11-16)20(25)19-9-14-5-2-3-6-15(14)12-22-19/h2-8,10-11,19,22H,9,12-13H2,1H3/t19-/m1/s1
• InChIKey: IZWHPRQTRQHUBR-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63432527
• LogD (pH = 7.4): 1.1064423
• Log P: 1.7262552
• Molar Refractivity: 98.6005 cm^3
• Polarizability: 39.015327 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.27
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4