1-(azepan-2-ylmethyl)-3-[3-(2-ethoxyethoxy)phenyl]urea

• ChemBase ID: 791759
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C(=O)(Nc1cc(OCCOCC)ccc1)NCC1NCCCCC1
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)NCC1CCCCCN1
• InChI: InChI=1S/C18H29N3O3/c1-2-23-11-12-24-17-9-6-8-15(13-17)21-18(22)20-14-16-7-4-3-5-10-19-16/h6,8-9,13,16,19H,2-5,7,10-12,14H2,1H3,(H2,20,21,22)
• InChIKey: YTRFMHLRDWZTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-2-ylmethyl)-3-[3-(2-ethoxyethoxy)phenyl]urea
• IUPAC Traditional name: 1-(azepan-2-ylmethyl)-3-[3-(2-ethoxyethoxy)phenyl]urea
• Synonyms: N-(azepan-2-ylmethyl)-N'-[3-(2-ethoxyethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.150834
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.96950084
• LogD (pH = 7.4): -0.18802427
• Log P: 2.2435462
• Molar Refractivity: 95.8873 cm^3
• Polarizability: 36.926468 Å^3
• Polar Surface Area: 71.62 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: 2.7
• LOG S: -3.95
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 8