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

• ChemBase ID: 333573
• Molecular Formular: C28H30ClN3O3
• Molecular Mass: 492.0091
• Monoisotopic Mass: 491.19756952
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1cccnc1)c1cccc(c1)Cl
• InChI: InChI=1S/C28H30ClN3O3/c1-31-10-4-5-20(17-31)19-35-26-15-23(21-6-2-8-25(29)14-21)13-24-18-32(11-12-34-27(24)26)28(33)22-7-3-9-30-16-22/h2-3,6-9,13-16,20H,4-5,10-12,17-19H2,1H3
• InChIKey: WYTQCLIBVFXFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.94424814
• LogD (pH = 7.4): 2.6035693
• Log P: 4.071405
• Molar Refractivity: 138.4542 cm^3
• Polarizability: 54.497158 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: -5.62
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5