N-{2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 346801
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C19H22N4O3S/c1-20-19-22-15(11-27-19)18(25)23-7-6-12-4-5-14(9-13(12)10-23)21-17(24)16-3-2-8-26-16/h4-5,9,11,16H,2-3,6-8,10H2,1H3,(H,20,22)(H,21,24)
• InChIKey: BKIMFQGILXTAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• Synonyms: N-(2-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9186059
• LogD (pH = 7.4): 1.918612
• Log P: 1.9186137
• Molar Refractivity: 105.9582 cm^3
• Polarizability: 38.743614 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -2.66
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4