6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 860759
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)Cc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-18-24(19(2)33-27-18)17-32-23-14-28(12-21-7-5-9-26-11-21)16-25(30)29(15-23)13-20-6-4-8-22(10-20)31-3/h4-11,23H,12-17H2,1-3H3
• InChIKey: VELQZUZMGYWUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9583115
• LogD (pH = 7.4): 1.6229796
• Log P: 1.6433815
• Molar Refractivity: 125.7603 cm^3
• Polarizability: 48.0747 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.73
• LOG S: -1.8
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 7