N-[2-(dimethyl-1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 833105
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(nc(s1)C)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H23N3O3S/c1-12-18(27-13(2)21-12)20(25)23-8-7-14-5-6-16(10-15(14)11-23)22-19(24)17-4-3-9-26-17/h5-6,10,17H,3-4,7-9,11H2,1-2H3,(H,22,24)
• InChIKey: IMOIKVZKEKIJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7625208
• LogD (pH = 7.4): 1.7626067
• Log P: 1.7626096
• Molar Refractivity: 105.4794 cm^3
• Polarizability: 39.271103 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.5
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3