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

• ChemBase ID: 666399
• Molecular Formular: C26H32N2O7
• Molecular Mass: 484.54148
• Monoisotopic Mass: 484.22095137
• SMILES: N1(C(=O)C(Oc2ccccc2)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C26H32N2O7/c1-19(35-21-9-5-4-6-10-21)26(31)28-16-23(34-18-20-8-7-11-22(14-20)32-2)15-27(24(29)17-28)13-12-25(30)33-3/h4-11,14,19,23H,12-13,15-18H2,1-3H3
• InChIKey: PORFLKHVNQJMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.890083
• LogD (pH = 7.4): 1.8900831
• Log P: 1.8900831
• Molar Refractivity: 127.7891 cm^3
• Polarizability: 50.243443 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 17.177666

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.98
• LOG S: -2.31
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 9