3-chloro-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

• ChemBase ID: 315178
• Molecular Formular: C23H25ClN2O2S
• Molecular Mass: 428.9748
• Monoisotopic Mass: 428.13252673
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C23H25ClN2O2S/c1-17(13-25-23(27)20-6-4-7-21(24)12-20)28-22-8-3-5-18(11-22)14-26(2)15-19-9-10-29-16-19/h3-12,16-17H,13-15H2,1-2H3,(H,25,27)
• InChIKey: MWYSMQWVZOZXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• Synonyms: 3-chloro-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5836887
• LogD (pH = 7.4): 4.356429
• Log P: 5.158543
• Molar Refractivity: 120.07 cm^3
• Polarizability: 46.107857 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -5.49
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9