2-benzyl-5-formamido-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 838015
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(nc2c(c(C(=O)NCCN3CCOCC3)cc(c2)NC=O)n1C)Cc1ccccc1
• Canonical SMILES: O=CNc1cc2nc(n(c2c(c1)C(=O)NCCN1CCOCC1)C)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-27-21(13-17-5-3-2-4-6-17)26-20-15-18(25-16-29)14-19(22(20)27)23(30)24-7-8-28-9-11-31-12-10-28/h2-6,14-16H,7-13H2,1H3,(H,24,30)(H,25,29)
• InChIKey: AIIOYLBUDBVGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-formamido-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-6-formamido-3-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-5-(formylamino)-1-methyl-N-[2-(4-morpholinyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69717264
• LogD (pH = 7.4): 1.4809533
• Log P: 1.5040567
• Molar Refractivity: 120.469 cm^3
• Polarizability: 46.17384 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.87
• LOG S: -3.57
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7