N-methyl-5-{[({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)amino]methyl}furan-2-carboxamide

• ChemBase ID: 367216
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(oc(cc1)CNCC(=O)NC(c1ccc(cc1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-4-6-14(7-5-12)13(2)21-17(22)11-20-10-15-8-9-16(24-15)18(23)19-3/h4-9,13,20H,10-11H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: MOOSUTOIBBFCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)amino]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{[({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)amino]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-{[(2-{[1-(4-methylphenyl)ethyl]amino}-2-oxoethyl)amino]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.510722
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.050728608
• LogD (pH = 7.4): 1.0779533
• Log P: 1.1353451
• Molar Refractivity: 92.4256 cm^3
• Polarizability: 35.176945 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -2.63
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 7