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

• ChemBase ID: 562264
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)cccc2)(O)C)C
• InChI: InChI=1S/C25H30N2O2/c1-25(28,18-26(2)3)23-10-11-24-22(15-23)17-27(12-13-29-24)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-11,14-15,28H,12-13,16-18H2,1-3H3
• InChIKey: SYALNCIKYDLHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-[4-(naphthalen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-[4-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• Synonyms: 1-(dimethylamino)-2-[4-(2-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): -1.2666975
• LogD (pH = 7.4): 2.0797284
• Log P: 3.8910348
• Molar Refractivity: 119.3011 cm^3
• Polarizability: 47.701992 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: -3.41
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4