{4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 561851
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O4/c24-15-16-3-4-20-18(12-16)13-23(9-11-27-20)21(25)17-5-7-22(8-6-17)14-19-2-1-10-26-19/h1-4,10,12,17,24H,5-9,11,13-15H2
• InChIKey: MPMLTDCFNKXSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: (4-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3528531
• LogD (pH = 7.4): 0.42092255
• Log P: 1.3163365
• Molar Refractivity: 102.9118 cm^3
• Polarizability: 39.613754 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.94
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4