methyl 3-{6-[(3-methoxyphenyl)methoxy]-2-oxo-4-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-1-yl}propanoate

• ChemBase ID: 568456
• Molecular Formular: C27H32N2O7
• Molecular Mass: 496.55218
• Monoisotopic Mass: 496.22095137
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCC(=O)OC
• InChI: InChI=1S/C27H32N2O7/c1-4-13-35-23-10-6-8-21(15-23)27(32)29-17-24(36-19-20-7-5-9-22(14-20)33-2)16-28(25(30)18-29)12-11-26(31)34-3/h4-10,14-15,24H,1,11-13,16-19H2,2-3H3
• InChIKey: XBSQGCSRRYZQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{6-[(3-methoxyphenyl)methoxy]-2-oxo-4-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-1-yl}propanoate
• IUPAC Traditional name: methyl 3-{6-[(3-methoxyphenyl)methoxy]-2-oxo-4-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-1-yl}propanoate
• Synonyms: methyl 3-{4-[3-(allyloxy)benzoyl]-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430706
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2321682
• LogD (pH = 7.4): 2.2321682
• Log P: 2.2321682
• Molar Refractivity: 133.6295 cm^3
• Polarizability: 51.61887 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.87
• LOG S: -3.08
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 10