N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 382984
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H27N3O2/c1-15(2)14-27-18-8-6-7-17(13-18)22(26)23-12-11-21-24-16(3)19-9-4-5-10-20(19)25-21/h6-8,13H,1,4-5,9-12,14H2,2-3H3,(H,23,26)
• InChIKey: XSSYNGUMZWTLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7121325
• LogD (pH = 7.4): 3.7124703
• Log P: 3.7124746
• Molar Refractivity: 107.0779 cm^3
• Polarizability: 40.691914 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -5.24
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7