6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 538623
• Molecular Formular: C24H28N6O4
• Molecular Mass: 464.51692
• Monoisotopic Mass: 464.21720341
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C24H28N6O4/c1-33-21-7-4-5-19(11-21)16-34-22-13-28(12-20-6-2-3-9-26-20)24(32)15-29(14-22)23(31)8-10-30-18-25-17-27-30/h2-7,9,11,17-18,22H,8,10,12-16H2,1H3
• InChIKey: WRFVVWJYBSSDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.385485
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.16679882
• LogD (pH = 7.4): 0.1844951
• Log P: 0.18472567
• Molar Refractivity: 135.9893 cm^3
• Polarizability: 47.894096 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.28
• LOG S: -1.15
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 8