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

• ChemBase ID: 334145
• Molecular Formular: C30H34N2O6
• Molecular Mass: 518.60076
• Monoisotopic Mass: 518.24168682
• SMILES: N(C(=O)c1ccc(cc1)OC)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C30H34N2O6/c1-35-24-13-9-23(10-14-24)30(34)32(28-6-4-5-15-31-29(28)33)19-21-7-11-25(12-8-21)38-20-22-16-26(36-2)18-27(17-22)37-3/h7-14,16-18,28H,4-6,15,19-20H2,1-3H3,(H,31,33)/t28-/m0/s1
• InChIKey: RCSAUGSSRWWBON-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0465384
• LogD (pH = 7.4): 4.0465384
• Log P: 4.046539
• Molar Refractivity: 144.6986 cm^3
• Polarizability: 55.786594 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.05
• LOG S: -5.12
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7