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

• ChemBase ID: 495704
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C23H29FN2O2/c1-16(2)21-15-26(23(28)19-8-5-17(3)22(27)13-19)12-4-11-25(21)14-18-6-9-20(24)10-7-18/h5-10,13,16,21,27H,4,11-12,14-15H2,1-3H3
• InChIKey: QMKFWODLGIXDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.231727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0027778
• LogD (pH = 7.4): 3.7680697
• Log P: 4.296536
• Molar Refractivity: 111.1108 cm^3
• Polarizability: 42.141716 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -4.62
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4