N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 449423
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)C1c2c(CC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1CCc2c1cccc2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O2/c1-23(20(25)15-11-10-13-6-2-3-7-14(13)15)12-18-21-17-9-5-4-8-16(17)19(24)22-18/h2-9,15H,10-12H2,1H3,(H,21,22,24)
• InChIKey: ISDCDGYUQXAJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3184204
• LogD (pH = 7.4): 2.3167398
• Log P: 2.3188548
• Molar Refractivity: 97.6255 cm^3
• Polarizability: 36.097248 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.48
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3