N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 668152
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CCn1c(CCNC(=O)CCCn2cnc3c(c2=O)cccc3)nc2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-2-28-20-11-6-5-10-19(20)26-21(28)13-14-24-22(29)12-7-15-27-16-25-18-9-4-3-8-17(18)23(27)30/h3-6,8-11,16H,2,7,12-15H2,1H3,(H,24,29)
• InChIKey: LWVKOSXTGOHPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1010568
• LogD (pH = 7.4): 2.2675729
• Log P: 2.270203
• Molar Refractivity: 117.2488 cm^3
• Polarizability: 44.748737 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.75
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 8