N-(2H-1,3-benzodioxol-5-yl)-7-(oxolane-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 337459
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O5/c26-21(19-2-1-9-28-19)23-16-4-3-14-7-8-25(12-15(14)10-16)22(27)24-17-5-6-18-20(11-17)30-13-29-18/h3-6,10-11,19H,1-2,7-9,12-13H2,(H,23,26)(H,24,27)
• InChIKey: LOXZDGIRZKSTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-7-(oxolane-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-7-(oxolane-2-amido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-7-[(tetrahydro-2-furanylcarbonyl)amino]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.713492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3937004
• LogD (pH = 7.4): 2.3936985
• Log P: 2.3937004
• Molar Refractivity: 111.6829 cm^3
• Polarizability: 41.762222 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -4.5
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3