2-methyl-1-[4-(naphthalene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol

• ChemBase ID: 322284
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: C(=O)(N1Cc2cc(C(C(C)C)O)ccc2OCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc2c1cccc2)C(C)C
• InChI: InChI=1S/C24H25NO3/c1-16(2)23(26)18-10-11-22-19(14-18)15-25(12-13-28-22)24(27)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,14,16,23,26H,12-13,15H2,1-2H3
• InChIKey: XIESXMVCJNAZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(naphthalene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC Traditional name: 2-methyl-1-[4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• Synonyms: 2-methyl-1-[4-(1-naphthoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1927123
• LogD (pH = 7.4): 4.1927123
• Log P: 4.1927123
• Molar Refractivity: 110.7171 cm^3
• Polarizability: 43.738194 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -5.05
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2