5-chloro-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 859064
• Molecular Formular: C16H14ClN3O
• Molecular Mass: 299.75486
• Monoisotopic Mass: 299.08253976
• SMILES: c1(=O)n(cnc2c1c(Cl)ccc2)C(Cc1cnccc1)C
• Canonical SMILES: Clc1cccc2c1c(=O)n(cn2)C(Cc1cccnc1)C
• InChI: InChI=1S/C16H14ClN3O/c1-11(8-12-4-3-7-18-9-12)20-10-19-14-6-2-5-13(17)15(14)16(20)21/h2-7,9-11H,8H2,1H3
• InChIKey: PCHTZFWSDPNIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-3-[1-(pyridin-3-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 5-chloro-3-(1-methyl-2-pyridin-3-ylethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6736214
• LogD (pH = 7.4): 2.7631955
• Log P: 2.7644994
• Molar Refractivity: 84.2304 cm^3
• Polarizability: 31.09056 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -1.95
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3