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

• ChemBase ID: 704456
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C1(C(=O)NCCN2Cc3c(CC2)cccc3)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-7-6-17-12-19(15-27-21(17)13-20)22(25)23-9-11-24-10-8-16-4-2-3-5-18(16)14-24/h2-7,13,19H,8-12,14-15H2,1H3,(H,23,25)
• InChIKey: GOUMGNKTYNRDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59246826
• LogD (pH = 7.4): 2.2811522
• Log P: 2.720752
• Molar Refractivity: 105.6411 cm^3
• Polarizability: 40.884537 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: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5