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

• ChemBase ID: 316192
• Molecular Formular: C24H18ClN3O2
• Molecular Mass: 415.87162
• Monoisotopic Mass: 415.10875451
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1c2c(ccc1)cccc2
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1cccc2c1cccc2)c1cncnc1
• InChI: InChI=1S/C24H18ClN3O2/c25-22-10-16(18-11-26-14-27-12-18)8-17-9-19(30-23(17)22)13-28-24(29)21-7-3-5-15-4-1-2-6-20(15)21/h1-8,10-12,14,19H,9,13H2,(H,28,29)
• InChIKey: SIHAIMDTBVRGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.371088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.108479
• LogD (pH = 7.4): 4.1085033
• Log P: 4.108504
• Molar Refractivity: 116.6206 cm^3
• Polarizability: 46.795692 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: 4.41
• LOG S: -6.48
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4