N-(prop-2-en-1-yl)-N-propylisoquinoline-1-carboxamide

• ChemBase ID: 691347
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(CC=C)CCC
• Canonical SMILES: CCCN(C(=O)c1nccc2c1cccc2)CC=C
• InChI: InChI=1S/C16H18N2O/c1-3-11-18(12-4-2)16(19)15-14-8-6-5-7-13(14)9-10-17-15/h3,5-10H,1,4,11-12H2,2H3
• InChIKey: LMSYWRZDGKGAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-propylisoquinoline-1-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-propylisoquinoline-1-carboxamide
• Synonyms: N-allyl-N-propylisoquinoline-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0394351
• LogD (pH = 7.4): 3.0394726
• Log P: 3.039473
• Molar Refractivity: 77.2864 cm^3
• Polarizability: 30.636967 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.34
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5