3-methyl-5-(morpholine-4-carbonyl)-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 556483
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(=O)n(c2c(n1C)cc(C(=O)N1CCOCC1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)n2CCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H23N3O3/c1-22-19-15-17(20(25)23-11-13-27-14-12-23)7-8-18(19)24(21(22)26)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
• InChIKey: LJYHYSIGUSDZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(morpholine-4-carbonyl)-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 3-methyl-5-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1,3-benzodiazol-2-one
• Synonyms: 3-methyl-5-(morpholin-4-ylcarbonyl)-1-(2-phenylethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3280344
• LogD (pH = 7.4): 2.3280344
• Log P: 2.3280344
• Molar Refractivity: 103.5405 cm^3
• Polarizability: 39.042515 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -3.58
• Polar Surface Area: 56.47 Å^2
• Rotatable Bonds: 4