2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide

• ChemBase ID: 793520
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCN1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H30N4O/c1-16(2)20-22-12-15-25(20)17(3)21(26)23-11-7-14-24-13-6-9-18-8-4-5-10-19(18)24/h4-5,8,10,12,15-17H,6-7,9,11,13-14H2,1-3H3,(H,23,26)
• InChIKey: CEBNBLDRMJILPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.672041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.120692
• LogD (pH = 7.4): 3.2248776
• Log P: 3.3627014
• Molar Refractivity: 106.1426 cm^3
• Polarizability: 40.299366 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.78
• LOG S: -4.16
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7