3-cyclopropaneamido-4-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide

• ChemBase ID: 368162
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O3/c1-12-6-7-14(10-17(12)24-20(27)13-8-9-13)19(26)22-11-18-23-16-5-3-2-4-15(16)21(28)25-18/h2-7,10,13H,8-9,11H2,1H3,(H,22,26)(H,24,27)(H,23,25,28)
• InChIKey: QXKOOAXXDDKJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-4-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-cyclopropaneamido-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0528138
• LogD (pH = 7.4): 2.0511658
• Log P: 2.0532596
• Molar Refractivity: 108.1673 cm^3
• Polarizability: 38.87047 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -2.38
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5