N-(furan-3-ylmethyl)-N-methyl-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 512838
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: C(=O)(N(Cc1cocc1)C)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)N(Cc1ccoc1)C
• InChI: InChI=1S/C18H18N2O2S/c1-20(12-14-7-8-22-13-14)18(21)15-4-2-5-16(10-15)19-11-17-6-3-9-23-17/h2-10,13,19H,11-12H2,1H3
• InChIKey: ZDYGQPQUTLLBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-N-methyl-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-N-methyl-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-(3-furylmethyl)-N-methyl-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.248444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2452495
• LogD (pH = 7.4): 3.246079
• Log P: 3.2460895
• Molar Refractivity: 93.7521 cm^3
• Polarizability: 34.52731 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.24
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6