1-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 724417
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)Nc1cc2c(C(=O)OC2)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-22(2,25-10-9-15-5-3-4-6-16(15)12-25)14-23-21(27)24-18-7-8-19-17(11-18)13-28-20(19)26/h3-8,11H,9-10,12-14H2,1-2H3,(H2,23,24,27)
• InChIKey: FVLANAHKNYDXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.717215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48029456
• LogD (pH = 7.4): 2.2543116
• Log P: 3.135949
• Molar Refractivity: 110.0726 cm^3
• Polarizability: 41.386505 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -4.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4