6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 517901
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C29H34N4O3/c34-28-12-6-15-32(28)16-7-17-33-20-25(36-22-23-8-2-1-3-9-23)19-31(21-29(33)35)18-24-13-14-30-27-11-5-4-10-26(24)27/h1-5,8-11,13-14,25H,6-7,12,15-22H2
• InChIKey: TUSZCPTUJOQLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(4-quinolinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.47317764
• LogD (pH = 7.4): 2.0275924
• Log P: 2.2889314
• Molar Refractivity: 139.6305 cm^3
• Polarizability: 55.502026 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -2.09
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9