5-(1H-imidazol-1-ylmethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 378006
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H22N4O2/c1-23-12-16-5-3-2-4-15(16)10-17(23)11-22-20(25)19-7-6-18(26-19)13-24-9-8-21-14-24/h2-9,14,17H,10-13H2,1H3,(H,22,25)
• InChIKey: RENGSIVATYLJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]furan-2-carboxamide
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53921795
• LogD (pH = 7.4): 1.4212267
• Log P: 1.7002623
• Molar Refractivity: 100.3771 cm^3
• Polarizability: 37.798 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.66
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5