7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 589853
• Molecular Formular: C21H18N4O2S
• Molecular Mass: 390.45822
• Monoisotopic Mass: 390.11504684
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H18N4O2S/c1-24-12-22-16-11-13(8-9-14(16)21(24)27)20(26)25-10-4-6-17(25)19-23-15-5-2-3-7-18(15)28-19/h2-3,5,7-9,11-12,17H,4,6,10H2,1H3
• InChIKey: RIZAOIXHIGUUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-3-methylquinazolin-4-one
• Synonyms: 7-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]carbonyl}-3-methyl-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8016467
• LogD (pH = 7.4): 2.8020248
• Log P: 2.8020296
• Molar Refractivity: 108.9645 cm^3
• Polarizability: 41.182373 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.99
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2