4-{[({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 836409
• Molecular Formular: C20H16ClN3O2S
• Molecular Mass: 397.87794
• Monoisotopic Mass: 397.06517545
• SMILES: n1[nH]c(=O)c2c(c1CNCc1oc(cc1)Sc1ccc(Cl)cc1)cccc2
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(o1)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H16ClN3O2S/c21-13-5-8-15(9-6-13)27-19-10-7-14(26-19)11-22-12-18-16-3-1-2-4-17(16)20(25)24-23-18/h1-10,22H,11-12H2,(H,24,25)
• InChIKey: KBDUGDLDWDONAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-{[({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)amino]methyl}-2H-phthalazin-1-one
• Synonyms: 4-{[({5-[(4-chlorophenyl)thio]-2-furyl}methyl)amino]methyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0034797
• LogD (pH = 7.4): 3.962576
• Log P: 4.0102897
• Molar Refractivity: 107.8763 cm^3
• Polarizability: 41.16733 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.55
• LOG S: -5.14
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6