N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 522848
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C1(=O)NC(C(=O)NC2(CC2)Cc2cc(ccc2)C)Cc2c1cccc2
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-14-5-4-6-15(11-14)13-21(9-10-21)23-20(25)18-12-16-7-2-3-8-17(16)19(24)22-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: DWAGLGBCNLYPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-[1-(3-methylbenzyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1100125
• LogD (pH = 7.4): 3.1100128
• Log P: 3.1100128
• Molar Refractivity: 97.4011 cm^3
• Polarizability: 37.15664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.15
• LOG S: -3.48
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4