1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-[2-(thiophen-2-yl)ethyl]urea

• ChemBase ID: 603814
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)NCCc1sccc1
• Canonical SMILES: O=C(NCC1CCOc2c(C1)cccc2)NCCc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-18(19-9-7-16-5-3-11-23-16)20-13-14-8-10-22-17-6-2-1-4-15(17)12-14/h1-6,11,14H,7-10,12-13H2,(H2,19,20,21)
• InChIKey: RMZAIDUYVWZTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-[2-(thiophen-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-[2-(thiophen-2-yl)ethyl]urea
• Synonyms: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-N'-[2-(2-thienyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2010055
• LogD (pH = 7.4): 3.2010057
• Log P: 3.2010057
• Molar Refractivity: 92.4757 cm^3
• Polarizability: 35.596947 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -4.7
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5