(2S)-2-{[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]formamido}propanamide

• ChemBase ID: 670949
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N4O3/c1-11(16(18)22)19-17(23)15-8-14(24-20-15)10-21-7-6-12-4-2-3-5-13(12)9-21/h2-5,8,11H,6-7,9-10H2,1H3,(H2,18,22)(H,19,23)/t11-/m0/s1
• InChIKey: VXBDBWXSYCJAMB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.292608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6183145
• LogD (pH = 7.4): 0.5737508
• Log P: 0.66352236
• Molar Refractivity: 89.8462 cm^3
• Polarizability: 33.59874 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.59
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5