2,3-dimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

• ChemBase ID: 337026
• Molecular Formular: C24H29N3O4S
• Molecular Mass: 455.56976
• Monoisotopic Mass: 455.18787742
• SMILES: c1(C(=O)NCC(Oc2cc(CN(Cc3ncsc3)C)ccc2)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC(Oc1cccc(c1)CN(Cc1cscn1)C)C
• InChI: InChI=1S/C24H29N3O4S/c1-17(12-25-24(28)21-9-6-10-22(29-3)23(21)30-4)31-20-8-5-7-18(11-20)13-27(2)14-19-15-32-16-26-19/h5-11,15-17H,12-14H2,1-4H3,(H,25,28)
• InChIKey: UEFREUTWQXXMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• Synonyms: 2,3-dimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1544323
• LogD (pH = 7.4): 3.1469321
• Log P: 3.198979
• Molar Refractivity: 125.772 cm^3
• Polarizability: 48.419075 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -4.03
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 9