3-chloro-N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 336059
• Molecular Formular: C28H32ClN3O5
• Molecular Mass: 526.02378
• Monoisotopic Mass: 525.20304882
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(cc(c1OCCN1CCOCC1)OC)CN(C(=O)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C28H32ClN3O5/c1-34-25-16-22(17-26(35-2)27(25)37-15-12-31-10-13-36-14-11-31)20-32(19-21-6-8-30-9-7-21)28(33)23-4-3-5-24(29)18-23/h3-9,16-18H,10-15,19-20H2,1-2H3
• InChIKey: AKAOOWWCSXIOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 3-chloro-N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7211692
• LogD (pH = 7.4): 3.4159107
• Log P: 3.433687
• Molar Refractivity: 143.2861 cm^3
• Polarizability: 55.264378 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.65
• LOG S: -2.93
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 9