2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 417398
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)COCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O3/c1-25(10-17-21-14-7-3-2-6-13(14)20(27)24-17)19(26)12-28-11-18-22-15-8-4-5-9-16(15)23-18/h2-9H,10-12H2,1H3,(H,22,23)(H,21,24,27)
• InChIKey: CEDRCOYRAKZYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• Synonyms: 2-(1H-benzimidazol-2-ylmethoxy)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72961193
• LogD (pH = 7.4): 0.7984469
• Log P: 0.8016095
• Molar Refractivity: 104.3936 cm^3
• Polarizability: 39.998837 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.57
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 6