2-{4-methyl-1-[5-(morpholine-4-carbonyl)furan-2-yl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 491483
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: n1(c2oc(C(=O)N3CCOCC3)cc2)c(nc2c1cccc2C)CCO
• Canonical SMILES: OCCc1nc2c(n1c1ccc(o1)C(=O)N1CCOCC1)cccc2C
• InChI: InChI=1S/C19H21N3O4/c1-13-3-2-4-14-18(13)20-16(7-10-23)22(14)17-6-5-15(26-17)19(24)21-8-11-25-12-9-21/h2-6,23H,7-12H2,1H3
• InChIKey: HHNCYGDYGJXQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-1-[5-(morpholine-4-carbonyl)furan-2-yl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-methyl-1-[5-(morpholine-4-carbonyl)furan-2-yl]-1,3-benzodiazol-2-yl}ethanol
• Synonyms: 2-{4-methyl-1-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-benzimidazol-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.713059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0866997
• LogD (pH = 7.4): 1.4196787
• Log P: 1.4264189
• Molar Refractivity: 105.4361 cm^3
• Polarizability: 37.28634 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.48
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4