N-[2-methoxy-5-({[4-(oxolan-2-yl)butyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 834509
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCCCC2OCCC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C18H27N3O4/c1-13(22)20-16-12-14(8-9-17(16)24-2)21-18(23)19-10-4-3-6-15-7-5-11-25-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: KZGLCMYIXUBUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-({[4-(oxolan-2-yl)butyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[2-methoxy-5-({[4-(oxolan-2-yl)butyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-{2-methoxy-5-[({[4-(tetrahydrofuran-2-yl)butyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.41808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6216059
• LogD (pH = 7.4): 1.6216019
• Log P: 1.6216059
• Molar Refractivity: 98.1863 cm^3
• Polarizability: 36.62582 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -2.83
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8