3-phenyl-1-[4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol

• ChemBase ID: 326756
• Molecular Formular: C28H28N2O2
• Molecular Mass: 424.53412
• Monoisotopic Mass: 424.21507815
• SMILES: c12cc(ccc2OCCN(C1)Cc1c2c(nccc2)ccc1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc2c1cccn2)CCc1ccccc1
• InChI: InChI=1S/C28H28N2O2/c31-27(13-11-21-6-2-1-3-7-21)22-12-14-28-24(18-22)20-30(16-17-32-28)19-23-8-4-10-26-25(23)9-5-15-29-26/h1-10,12,14-15,18,27,31H,11,13,16-17,19-20H2
• InChIKey: SCLDEILMKHGKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• Synonyms: 3-phenyl-1-[4-(5-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9206576
• LogD (pH = 7.4): 4.65671
• Log P: 5.2176943
• Molar Refractivity: 128.0835 cm^3
• Polarizability: 51.12244 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -5.45
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6