methyl 3-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate

• ChemBase ID: 693372
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-18(2,3)17-20-11-12-13(9-19(4,5)10-14(12)22-17)21-15(23)7-8-16(24)25-6/h11,13H,7-10H2,1-6H3,(H,21,23)
• InChIKey: AHAJHPUNIFHLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)carbamoyl]propanoate
• Synonyms: methyl 4-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7522924
• LogD (pH = 7.4): 2.7526963
• Log P: 2.7527015
• Molar Refractivity: 95.4104 cm^3
• Polarizability: 37.261906 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -5.01
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5