7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 343218
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C21H21ClN2O3/c1-14-19(23-21(27-14)15-3-6-18(25-2)7-4-15)13-24-9-10-26-20-8-5-17(22)11-16(20)12-24/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: NSVFXBWYCUUVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.463406
• LogD (pH = 7.4): 3.990668
• Log P: 4.003988
• Molar Refractivity: 115.414 cm^3
• Polarizability: 41.148113 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -3.86
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3