N-[3-(azepan-1-yl)propyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 751524
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N(CCCN2CCCCCC2)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c2c1cccc2)CCCN1CCCCCC1
• InChI: InChI=1S/C20H27N3O2/c1-22(11-8-14-23-12-6-2-3-7-13-23)20(25)18-15-21-19(24)17-10-5-4-9-16(17)18/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,21,24)
• InChIKey: OBCVQDYHRZNFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-(3-azepan-1-ylpropyl)-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5909377
• LogD (pH = 7.4): -0.4354614
• Log P: 1.7208471
• Molar Refractivity: 100.6781 cm^3
• Polarizability: 38.200443 Å^3
• Polar Surface Area: 52.65 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: 2.24
• LOG S: -3.6
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5