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

• ChemBase ID: 694114
• Molecular Formular: C23H20ClN3O4
• Molecular Mass: 437.8756
• Monoisotopic Mass: 437.11423382
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C23H20ClN3O4/c24-19-8-15(17-9-25-12-26-10-17)6-16-7-18(31-23(16)19)11-27-22(28)4-2-14-1-3-20-21(5-14)30-13-29-20/h1,3,5-6,8-10,12,18H,2,4,7,11,13H2,(H,27,28)
• InChIKey: IOIKQPMRZRYQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.16697
• LogD (pH = 7.4): 3.166994
• Log P: 3.1669946
• Molar Refractivity: 114.5897 cm^3
• Polarizability: 45.641262 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -5.13
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6