8-methoxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 534442
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-10-4-7-17-14-18(15-27-21(17)20)22(25)23-11-13-24-12-5-8-16-6-2-3-9-19(16)24/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3,(H,23,25)
• InChIKey: NZUUMGMQSCCKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2850833
• LogD (pH = 7.4): 3.3313448
• Log P: 3.3319678
• Molar Refractivity: 106.128 cm^3
• Polarizability: 40.50241 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -4.64
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5