(5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}furan-2-yl)methanol

• ChemBase ID: 531396
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O3/c1-15(2)19-13-24(21(26)20-9-8-18(14-25)27-20)11-3-10-23(19)12-16-4-6-17(22)7-5-16/h4-9,15,19,25H,3,10-14H2,1-2H3
• InChIKey: DSZMXYWIBSUNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}furan-2-yl)methanol
• Synonyms: (5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28503856
• LogD (pH = 7.4): 2.0159338
• Log P: 2.562461
• Molar Refractivity: 103.173 cm^3
• Polarizability: 39.12952 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.0
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5