N-(5-chloro-2-methoxyphenyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase ID: 728434
• Molecular Formular: C31H29ClN4O3
• Molecular Mass: 541.03996
• Monoisotopic Mass: 540.19281849
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(ccc1OC)Cl)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1)Cl
• InChI: InChI=1S/C31H29ClN4O3/c1-38-29-11-9-26(32)19-27(29)35-30(37)21-39-28-10-8-24(31-33-14-5-15-34-31)18-25(28)20-36-16-12-23(13-17-36)22-6-3-2-4-7-22/h2-12,14-15,18-19H,13,16-17,20-21H2,1H3,(H,35,37)
• InChIKey: CHIKPEOLRKOTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.353887
• LogD (pH = 7.4): 5.128577
• Log P: 5.8285146
• Molar Refractivity: 166.2508 cm^3
• Polarizability: 59.610504 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.16
• LOG S: -7.01
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8