3-(2-methoxyphenyl)-N-[2-(1-methylazepane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 733961
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: N1(C(=O)C2N(C)CCCCC2)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C27H35N3O3/c1-29-16-7-3-4-9-24(29)27(32)30-17-15-20-11-13-23(18-22(20)19-30)28-26(31)14-12-21-8-5-6-10-25(21)33-2/h5-6,8,10-11,13,18,24H,3-4,7,9,12,14-17,19H2,1-2H3,(H,28,31)
• InChIKey: RKPNCJBSSKNJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(1-methylazepane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(1-methylazepane-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-{2-[(1-methyl-2-azepanyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1758783
• LogD (pH = 7.4): 2.9440687
• Log P: 3.9387627
• Molar Refractivity: 132.7479 cm^3
• Polarizability: 50.69016 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -4.75
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5