6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-2-one

• ChemBase ID: 315231
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C26H29FN4O3/c1-19(2)31-16-24(34-18-20-7-9-23(27)10-8-20)15-29(17-25(31)32)26(33)22-6-3-5-21(13-22)14-30-12-4-11-28-30/h3-13,19,24H,14-18H2,1-2H3
• InChIKey: HYLSSDSYHQVGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-[3-(pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.407639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0236657
• LogD (pH = 7.4): 3.0237873
• Log P: 3.023789
• Molar Refractivity: 138.8871 cm^3
• Polarizability: 48.336723 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.34
• LOG S: -4.52
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6