1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione

• ChemBase ID: 347170
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccccc2)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H32N2O5/c1-33-23-9-5-6-21(14-23)15-28-16-24(34-19-20-10-11-20)17-29(18-27(28)32)26(31)13-12-25(30)22-7-3-2-4-8-22/h2-9,14,20,24H,10-13,15-19H2,1H3
• InChIKey: LYIHXYAPBOVEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• Synonyms: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(4-oxo-4-phenylbutanoyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928211
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.303204
• LogD (pH = 7.4): 2.303204
• Log P: 2.303204
• Molar Refractivity: 128.4324 cm^3
• Polarizability: 49.931263 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.74
• LOG S: -2.47
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9