1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 795541
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O3/c22-18(21-9-7-19(8-10-21)6-3-12-24-19)15-20-11-13-23-17-5-2-1-4-16(17)14-20/h1-2,4-5H,3,6-15H2
• InChIKey: NXSORNOJXXYLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• Synonyms: 4-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13155596
• LogD (pH = 7.4): 0.9315069
• Log P: 0.9945915
• Molar Refractivity: 92.7012 cm^3
• Polarizability: 36.183594 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.46
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2