5,8-dichloro-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 526009
• Molecular Formular: C16H13Cl2N3O
• Molecular Mass: 334.19992
• Monoisotopic Mass: 333.04356741
• SMILES: c1(=O)n(cnc2c1c(ccc2Cl)Cl)C(Cc1cnccc1)C
• Canonical SMILES: Clc1ccc(c2c1c(=O)n(cn2)C(Cc1cccnc1)C)Cl
• InChI: InChI=1S/C16H13Cl2N3O/c1-10(7-11-3-2-6-19-8-11)21-9-20-15-13(18)5-4-12(17)14(15)16(21)22/h2-6,8-10H,7H2,1H3
• InChIKey: KFCODSBTNBQAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5,8-dichloro-3-[1-(pyridin-3-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 5,8-dichloro-3-(1-methyl-2-pyridin-3-ylethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.278023
• LogD (pH = 7.4): 3.3672447
• Log P: 3.368544
• Molar Refractivity: 89.0352 cm^3
• Polarizability: 33.01257 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: 2.9
• LOG S: -2.82
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3