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

• ChemBase ID: 678931
• Molecular Formular: C29H31ClN2O5
• Molecular Mass: 523.01984
• Monoisotopic Mass: 522.19214978
• SMILES: N(C(=O)c1cc(Cl)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2cccc(c2)Cl)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C29H31ClN2O5/c1-35-25-14-21(15-26(17-25)36-2)19-37-24-11-9-20(10-12-24)18-32(27-8-3-4-13-31-28(27)33)29(34)22-6-5-7-23(30)16-22/h5-7,9-12,14-17,27H,3-4,8,13,18-19H2,1-2H3,(H,31,33)/t27-/m0/s1
• InChIKey: ZLMNXKLXHZYJOF-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.199256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8082547
• LogD (pH = 7.4): 4.808254
• Log P: 4.8082547
• Molar Refractivity: 143.0402 cm^3
• Polarizability: 55.142525 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.62
• LOG S: -6.02
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7