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

• ChemBase ID: 485333
• Molecular Formular: C28H28N2O2
• Molecular Mass: 424.53412
• Monoisotopic Mass: 424.21507815
• SMILES: c12cc(ccc2OCCN(C1)Cc1c2c(ncc1)cccc2)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccnc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H28N2O2/c31-27(12-10-21-6-2-1-3-7-21)22-11-13-28-24(18-22)20-30(16-17-32-28)19-23-14-15-29-26-9-5-4-8-25(23)26/h1-9,11,13-15,18,27,31H,10,12,16-17,19-20H2
• InChIKey: JHTOHBCSXAGUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[4-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-[4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• Synonyms: 3-phenyl-1-[4-(4-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): 2.9849312
• LogD (pH = 7.4): 4.7055573
• Log P: 5.2176943
• Molar Refractivity: 128.0835 cm^3
• Polarizability: 51.122463 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: -5.42
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6