3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea

• ChemBase ID: 536338
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1c2cc(NC(=O)NCC3(CO)CCOCC3)ccc2CCc2c1cccc2
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C22H27N3O3/c26-15-22(9-11-28-12-10-22)14-23-21(27)24-18-8-7-17-6-5-16-3-1-2-4-19(16)25-20(17)13-18/h1-4,7-8,13,25-26H,5-6,9-12,14-15H2,(H2,23,24,27)
• InChIKey: CQBJNLXEWNTQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea
• IUPAC Traditional name: 3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea
• Synonyms: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-N'-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756983
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.6231444
• LogD (pH = 7.4): 2.6231458
• Log P: 2.6231458
• Molar Refractivity: 110.7271 cm^3
• Polarizability: 41.506287 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 3.08
• LOG S: -4.61
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4