N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methoxyphenyl)propanamide

• ChemBase ID: 350317
• Molecular Formular: C24H24ClN3O3S
• Molecular Mass: 469.98366
• Monoisotopic Mass: 469.12269032
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccnc(n1)SC
• InChI: InChI=1S/C24H24ClN3O3S/c1-30-18-5-3-4-15(10-18)6-7-22(29)27-14-19-12-17-11-16(13-20(25)23(17)31-19)21-8-9-26-24(28-21)32-2/h3-5,8-11,13,19H,6-7,12,14H2,1-2H3,(H,27,29)
• InChIKey: PFDSUJCGXUHVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methoxyphenyl)propanamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0785704
• LogD (pH = 7.4): 5.0789385
• Log P: 5.0789433
• Molar Refractivity: 127.6189 cm^3
• Polarizability: 50.601532 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.93
• LOG S: -7.33
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6