3-phenyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol

• ChemBase ID: 479066
• Molecular Formular: C28H28N2O2
• Molecular Mass: 424.53412
• Monoisotopic Mass: 424.21507815
• SMILES: c12cc(ccc2OCCN(C1)Cc1cc2c(nccc2)cc1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)cccn2)CCc1ccccc1
• InChI: InChI=1S/C28H28N2O2/c31-27(12-9-21-5-2-1-3-6-21)24-10-13-28-25(18-24)20-30(15-16-32-28)19-22-8-11-26-23(17-22)7-4-14-29-26/h1-8,10-11,13-14,17-18,27,31H,9,12,15-16,19-20H2
• InChIKey: ZXGMTLVBKWPIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-[4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• Synonyms: 3-phenyl-1-[4-(6-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): 3.2044377
• LogD (pH = 7.4): 4.857939
• Log P: 5.2176943
• Molar Refractivity: 128.0835 cm^3
• Polarizability: 51.121685 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: -5.71
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6