1-[3-(azepane-1-carbonyl)phenyl]-3-ethyl-3-[(5-methylfuran-2-yl)methyl]urea

• ChemBase ID: 326397
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N(Cc1oc(cc1)C)CC)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-24(16-20-12-11-17(2)28-20)22(27)23-19-10-8-9-18(15-19)21(26)25-13-6-4-5-7-14-25/h8-12,15H,3-7,13-14,16H2,1-2H3,(H,23,27)
• InChIKey: LGLIYNZBQXSDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-ethyl-3-[(5-methylfuran-2-yl)methyl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-ethyl-3-[(5-methylfuran-2-yl)methyl]urea
• Synonyms: N'-[3-(azepan-1-ylcarbonyl)phenyl]-N-ethyl-N-[(5-methyl-2-furyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2587788
• LogD (pH = 7.4): 3.258778
• Log P: 3.258779
• Molar Refractivity: 111.9077 cm^3
• Polarizability: 41.40509 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.58
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5