5-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 562578
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C26H28ClN3O3/c1-17(13-28-26(31)25-18(2)23-12-21(27)7-8-24(23)29-25)33-22-6-4-5-19(11-22)14-30(3)15-20-9-10-32-16-20/h4-12,16-17,29H,13-15H2,1-3H3,(H,28,31)
• InChIKey: PCQXJOZAMZVIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7621768
• LogD (pH = 7.4): 4.4956083
• Log P: 5.0505314
• Molar Refractivity: 131.4828 cm^3
• Polarizability: 51.295467 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.04
• LOG S: -5.57
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 9