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

• ChemBase ID: 334724
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cccc2c1cccc2)(O)C)C
• InChI: InChI=1S/C25H30N2O2/c1-25(28,18-26(2)3)22-11-12-24-21(15-22)17-27(13-14-29-24)16-20-9-6-8-19-7-4-5-10-23(19)20/h4-12,15,28H,13-14,16-18H2,1-3H3
• InChIKey: PRYAOESZQGFALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6252693
• LogD (pH = 7.4): 1.8094225
• Log P: 3.8910348
• Molar Refractivity: 119.3011 cm^3
• Polarizability: 47.70277 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -3.15
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4