5-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 841573
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(nc2c(o1)cc(C(=O)N1Cc3c(OCCC1)c(OC)ccc3)cc2)C1CC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H22N2O4/c1-26-18-5-2-4-16-13-24(10-3-11-27-20(16)18)22(25)15-8-9-17-19(12-15)28-21(23-17)14-6-7-14/h2,4-5,8-9,12,14H,3,6-7,10-11,13H2,1H3
• InChIKey: FPKWIPAXFFVYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.818281
• LogD (pH = 7.4): 2.818284
• Log P: 2.8182843
• Molar Refractivity: 103.8702 cm^3
• Polarizability: 40.799755 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.31
• LOG S: -4.09
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2