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

• ChemBase ID: 346740
• Molecular Formular: C24H30N2O6S
• Molecular Mass: 474.5698
• Monoisotopic Mass: 474.18245769
• SMILES: N1(C(=O)CCc2sccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C24H30N2O6S/c1-30-19-6-3-5-18(13-19)17-32-20-14-25(11-10-24(29)31-2)23(28)16-26(15-20)22(27)9-8-21-7-4-12-33-21/h3-7,12-13,20H,8-11,14-17H2,1-2H3
• InChIKey: ASQUCIRUWWOGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443468
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.996205
• LogD (pH = 7.4): 1.9962051
• Log P: 1.9962051
• Molar Refractivity: 123.6999 cm^3
• Polarizability: 48.243084 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.23
• LOG S: -3.26
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 9