7-[2-(3-methoxypropyl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 668859
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1C(CCCOC)CCCC1)cc2
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H25N3O3/c1-21-13-20-17-12-14(8-9-16(17)19(21)24)18(23)22-10-4-3-6-15(22)7-5-11-25-2/h8-9,12-13,15H,3-7,10-11H2,1-2H3
• InChIKey: HJUHSPUCBDYRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-methoxypropyl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-[2-(3-methoxypropyl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
• Synonyms: 7-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-3-methyl-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6865492
• LogD (pH = 7.4): 1.6868861
• Log P: 1.6868904
• Molar Refractivity: 99.0336 cm^3
• Polarizability: 36.21045 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.27
• LOG S: -3.25
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5