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

• ChemBase ID: 486483
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC=C)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33N3O5/c1-3-9-26-13-20(11-23(26)29)25(31)28-15-22(33-17-18-7-8-18)14-27(24(30)16-28)12-19-5-4-6-21(10-19)32-2/h3-6,10,18,20,22H,1,7-9,11-17H2,2H3
• InChIKey: JJMLSVYYARPIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -0.89

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 19.400923
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.70141655
• LogD (pH = 7.4): 0.7014167
• Log P: 0.7014167
• Molar Refractivity: 123.4815 cm^3
• Polarizability: 47.912933 Å^3
• Polar Surface Area: 79.39 Å^2