7-(oxolane-2-amido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 594044
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)Nc1sccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1cccs1
• InChI: InChI=1S/C19H21N3O3S/c23-18(16-3-1-9-25-16)20-15-6-5-13-7-8-22(12-14(13)11-15)19(24)21-17-4-2-10-26-17/h2,4-6,10-11,16H,1,3,7-9,12H2,(H,20,23)(H,21,24)
• InChIKey: YBUJWZSKYCNYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxolane-2-amido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 7-(oxolane-2-amido)-N-(thiophen-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-[(tetrahydro-2-furanylcarbonyl)amino]-N-2-thienyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7169023
• LogD (pH = 7.4): 2.7166948
• Log P: 2.7169049
• Molar Refractivity: 102.1817 cm^3
• Polarizability: 37.951973 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -5.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3