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

• ChemBase ID: 378892
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(CO)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)CO
• InChI: InChI=1S/C23H30N2O5/c1-28-16-20-5-7-22(30-20)23(27)25-9-10-29-21-6-4-17(11-19(21)14-25)12-24-8-2-3-18(13-24)15-26/h4-7,11,18,26H,2-3,8-10,12-16H2,1H3
• InChIKey: YNAAXPZJRZJBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6550765
• LogD (pH = 7.4): 0.08046368
• Log P: 1.2841535
• Molar Refractivity: 114.8583 cm^3
• Polarizability: 43.79215 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -2.48
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 5