1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 471552
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(oc(cc1)C)c1cc(CN2CCN(C(=O)C3OCCC3)CCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C22H28N2O3/c1-17-8-9-20(27-17)19-6-2-5-18(15-19)16-23-10-4-11-24(13-12-23)22(25)21-7-3-14-26-21/h2,5-6,8-9,15,21H,3-4,7,10-14,16H2,1H3
• InChIKey: UBPCGDAGNVYPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-[3-(5-methyl-2-furyl)benzyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.941074
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18672173
• LogD (pH = 7.4): 1.9010068
• Log P: 2.3992817
• Molar Refractivity: 106.2039 cm^3
• Polarizability: 42.136703 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -4.19
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4