N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 362086
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CC)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: CCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H32N2O5/c1-4-24(28)27(23-7-5-6-12-26-25(23)29)16-18-8-10-20(11-9-18)32-17-19-13-21(30-2)15-22(14-19)31-3/h8-11,13-15,23H,4-7,12,16-17H2,1-3H3,(H,26,29)/t23-/m0/s1
• InChIKey: SYORBIHBVSQGKR-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0505712
• LogD (pH = 7.4): 3.0505712
• Log P: 3.0505712
• Molar Refractivity: 122.1918 cm^3
• Polarizability: 47.576878 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -2.99
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6