2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 836665
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1c2c(c(nc1CNC(=O)CC1c3c(CC1)cccc3)C)CCCC2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O/c1-14-17-7-4-5-9-19(17)24-20(23-14)13-22-21(25)12-16-11-10-15-6-2-3-8-18(15)16/h2-3,6,8,16H,4-5,7,9-13H2,1H3,(H,22,25)
• InChIKey: JCBHTDXDBFBLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.586137
• LogD (pH = 7.4): 3.5862715
• Log P: 3.5862737
• Molar Refractivity: 98.9106 cm^3
• Polarizability: 37.827717 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.77
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4