8-chloro-3-(pyrrolidin-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 608840
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1(c(=O)c2c(nc1)c(Cl)ccc2)C1CCNC1
• Canonical SMILES: Clc1cccc2c1ncn(c2=O)C1CNCC1
• InChI: InChI=1S/C12H12ClN3O/c13-10-3-1-2-9-11(10)15-7-16(12(9)17)8-4-5-14-6-8/h1-3,7-8,14H,4-6H2
• InChIKey: GFNLSHWJLWXVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-(pyrrolidin-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-chloro-3-(pyrrolidin-3-yl)quinazolin-4-one
• Synonyms: 8-chloro-3-pyrrolidin-3-ylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0882385
• LogD (pH = 7.4): -1.4758096
• Log P: 1.136261
• Molar Refractivity: 67.8919 cm^3
• Polarizability: 25.059284 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -1.83
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1