3-propanamido-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide

• ChemBase ID: 854475
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-20(25)23-19-9-5-8-17(14-19)21(26)22-11-13-24-12-10-16-6-3-4-7-18(16)15-24/h3-9,14H,2,10-13,15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: SFLJRNJGVFUXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamido-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-propanamidobenzamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7308447
• LogD (pH = 7.4): 2.3870158
• Log P: 2.7688146
• Molar Refractivity: 105.4643 cm^3
• Polarizability: 39.399433 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: 2.97
• LOG S: -4.3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6