[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 719156
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O4/c23-13-14-1-4-18-17(11-14)12-22(9-10-26-18)20(25)16-5-7-21(8-6-16)19(24)15-2-3-15/h1,4,11,15-16,23H,2-3,5-10,12-13H2
• InChIKey: CBJNOWNEGMFZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: (4-{[1-(cyclopropylcarbonyl)-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): 0.5383068
• LogD (pH = 7.4): 0.5383073
• Log P: 0.5383073
• Molar Refractivity: 97.5787 cm^3
• Polarizability: 37.65186 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.15
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3