6-[(3-methoxyphenyl)methoxy]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 524495
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC=C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O5/c1-3-11-29-14-21(13-25(29)32)27(34)31-17-24(36-19-20-7-6-9-23(12-20)35-2)16-30(26(33)18-31)15-22-8-4-5-10-28-22/h3-10,12,21,24H,1,11,13-19H2,2H3
• InChIKey: NKUVSXJPNOOVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.385098
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.49142802
• LogD (pH = 7.4): 0.50888443
• Log P: 0.50911194
• Molar Refractivity: 133.473 cm^3
• Polarizability: 51.802555 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -1.01
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 8