7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 573728
• Molecular Formular: C28H30ClN3O3
• Molecular Mass: 492.0091
• Monoisotopic Mass: 491.19756952
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1ccccn1)c1cccc(c1)Cl
• InChI: InChI=1S/C28H30ClN3O3/c1-31-11-5-6-20(17-31)19-35-26-16-22(21-7-4-8-24(29)15-21)14-23-18-32(12-13-34-27(23)26)28(33)25-9-2-3-10-30-25/h2-4,7-10,14-16,20H,5-6,11-13,17-19H2,1H3
• InChIKey: ZNTOCGWHQGSSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-(2-pyridinylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3349947
• LogD (pH = 7.4): 2.989482
• Log P: 4.4572554
• Molar Refractivity: 138.0822 cm^3
• Polarizability: 54.502193 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.09
• LOG S: -5.98
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5