1-{4-[2-methoxy-4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 573176
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O5/c1-17(27)25-11-9-20(10-12-25)31-22-8-7-18(15-23(22)29-2)24(28)26-13-14-30-21-6-4-3-5-19(21)16-26/h3-8,15,20H,9-14,16H2,1-2H3
• InChIKey: QNVCZGILBJQOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-methoxy-4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethanone
• Synonyms: 4-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.604873
• LogD (pH = 7.4): 1.6048731
• Log P: 1.6048731
• Molar Refractivity: 116.6853 cm^3
• Polarizability: 44.806683 Å^3
• Polar Surface Area: 68.31 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: 1.36
• LOG S: -2.88
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3