N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 510870
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1c2c(c(nc1CNC(=O)Cc1ccc(NC(=O)CCC)cc1)C)CCCC2
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-3-6-21(27)25-17-11-9-16(10-12-17)13-22(28)23-14-20-24-15(2)18-7-4-5-8-19(18)26-20/h9-12H,3-8,13-14H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: FRIOZVHRQHLURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.227916
• LogD (pH = 7.4): 3.22805
• Log P: 3.2280526
• Molar Refractivity: 110.6129 cm^3
• Polarizability: 41.669754 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -4.03
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7