4-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide

• ChemBase ID: 562567
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(Nc1ccc(C(=O)NCCOC)cc1)NCC1(CO)CCC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCC1(CO)CCC1
• InChI: InChI=1S/C17H25N3O4/c1-24-10-9-18-15(22)13-3-5-14(6-4-13)20-16(23)19-11-17(12-21)7-2-8-17/h3-6,21H,2,7-12H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: HUNVTGOJGXSYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 4-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide
• Synonyms: 4-{[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)carbonyl]amino}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974921
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.450803
• LogD (pH = 7.4): 0.4508021
• Log P: 0.4508032
• Molar Refractivity: 92.2288 cm^3
• Polarizability: 34.536922 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.49
• LOG S: -2.06
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 8