1-(4-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 398832
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: N1(C(=O)C)CC(CN(Cc2oc(cc2)c2cc(c(cc2)C)Cl)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(o1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H23ClN2O3/c1-13-3-4-15(9-18(13)20)19-6-5-17(25-19)12-21-7-8-22(14(2)23)11-16(24)10-21/h3-6,9,16,24H,7-8,10-12H2,1-2H3
• InChIKey: ZRDJVIQAKIQFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[5-(3-chloro-4-methylphenyl)-2-furyl]methyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.496555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1328685
• LogD (pH = 7.4): 1.7612656
• Log P: 2.1032608
• Molar Refractivity: 98.1351 cm^3
• Polarizability: 39.12494 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.13