N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 678939
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(19-10-14-26-21-8-4-3-6-18(21)15-19)23-11-13-24-12-9-17-5-1-2-7-20(17)16-24/h1-8,19H,9-16H2,(H,23,25)
• InChIKey: BQSBGNGQPPTQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0388002
• LogD (pH = 7.4): 2.7274845
• Log P: 3.1670845
• Molar Refractivity: 103.9329 cm^3
• Polarizability: 40.219692 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4