N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 746070
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(C1c3c(CCC1)cccc3)C)cc2
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H21N3O2/c1-23-13-22-18-12-15(10-11-17(18)21(23)26)20(25)24(2)19-9-5-7-14-6-3-4-8-16(14)19/h3-4,6,8,10-13,19H,5,7,9H2,1-2H3
• InChIKey: XJYVRHUSJMNBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinazoline-7-carboxamide
• Synonyms: N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3,4-dihydro-7-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9593353
• LogD (pH = 7.4): 2.959672
• Log P: 2.9596763
• Molar Refractivity: 103.4623 cm^3
• Polarizability: 37.64393 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -3.19
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2