2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[1-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 547272
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC(c2occc2)C)cc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC(c1ccco1)C)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H25N3O3S/c1-16(20-8-6-12-29-20)25-23(28)15-30-21-11-10-17(13-18(21)14-27(2)3)24-26-19-7-4-5-9-22(19)31-24/h4-13,16H,14-15H2,1-3H3,(H,25,28)
• InChIKey: CDXZHNQEUZGDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[1-(furan-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[1-(furan-2-yl)ethyl]acetamide
• Synonyms: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[1-(2-furyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.593365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5145024
• LogD (pH = 7.4): 3.282507
• Log P: 4.017979
• Molar Refractivity: 131.462 cm^3
• Polarizability: 48.651638 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -4.65
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7