1-oxo-N-[4-(pyrrolidin-1-yl)butyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 425206
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCCCN1CCCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCCCCN1CCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17-15-8-2-1-7-14(15)16(13-20-17)18(23)19-9-3-4-10-21-11-5-6-12-21/h1-2,7-8,13H,3-6,9-12H2,(H,19,23)(H,20,22)
• InChIKey: UKAQFVUVZBMTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-[4-(pyrrolidin-1-yl)butyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 1-oxo-N-[4-(pyrrolidin-1-yl)butyl]-2H-isoquinoline-4-carboxamide
• Synonyms: 1-oxo-N-(4-pyrrolidin-1-ylbutyl)-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.596835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2077928
• LogD (pH = 7.4): -1.1644555
• Log P: 1.1186585
• Molar Refractivity: 91.224 cm^3
• Polarizability: 34.517223 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.61
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6