3-(furan-2-ylmethyl)-1-[1-(4-methoxybenzoyl)azepan-3-yl]urea

• ChemBase ID: 676945
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(NC(=O)NCc2occc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC(C1)NC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O4/c1-26-17-9-7-15(8-10-17)19(24)23-11-3-2-5-16(14-23)22-20(25)21-13-18-6-4-12-27-18/h4,6-10,12,16H,2-3,5,11,13-14H2,1H3,(H2,21,22,25)
• InChIKey: OINAHDGQLCRLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-1-[1-(4-methoxybenzoyl)azepan-3-yl]urea
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-1-[1-(4-methoxybenzoyl)azepan-3-yl]urea
• Synonyms: N-(2-furylmethyl)-N'-[1-(4-methoxybenzoyl)azepan-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.720413
• LogD (pH = 7.4): 1.7204132
• Log P: 1.7204132
• Molar Refractivity: 101.1757 cm^3
• Polarizability: 38.515587 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.27
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5