1-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 326689
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)C1CCCO1
• InChI: InChI=1S/C24H29N3O5/c1-30-20-8-6-18(7-9-20)13-26-14-21(32-17-19-4-2-10-25-12-19)15-27(16-23(26)28)24(29)22-5-3-11-31-22/h2,4,6-10,12,21-22H,3,5,11,13-17H2,1H3
• InChIKey: KYNYKHJDEPYAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.26448
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8338105
• LogD (pH = 7.4): 0.8931326
• Log P: 0.893958
• Molar Refractivity: 117.9754 cm^3
• Polarizability: 46.00489 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.93
• LOG S: -0.88
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6