N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 417890
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H20ClN3O2/c21-18-8-14(16-9-22-12-23-10-16)6-15-7-17(26-19(15)18)11-24-20(25)13-4-2-1-3-5-13/h1-2,6,8-10,12-13,17H,3-5,7,11H2,(H,24,25)
• InChIKey: QJXSOOYRIYMKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.520621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0164084
• LogD (pH = 7.4): 3.0164328
• Log P: 3.0164332
• Molar Refractivity: 101.8187 cm^3
• Polarizability: 39.969032 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.05
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4