1-(2-ethoxyethyl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 380365
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1Cc3c(CC1)cccc3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-2-27-12-11-24-19-8-7-16(13-18(19)22-21(24)26)20(25)23-10-9-15-5-3-4-6-17(15)14-23/h3-8,13H,2,9-12,14H2,1H3,(H,22,26)
• InChIKey: DOWJUCJDFUIFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7444515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5625951
• LogD (pH = 7.4): 2.5625935
• Log P: 2.5625951
• Molar Refractivity: 105.6968 cm^3
• Polarizability: 39.038235 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.68
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5