4-(cyclohexylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 859052
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)CC1CCCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCCCC1)c1cccs1
• InChI: InChI=1S/C20H25NO2S/c22-18-12-16(19-7-4-10-24-19)11-17-14-21(8-9-23-20(17)18)13-15-5-2-1-3-6-15/h4,7,10-12,15,22H,1-3,5-6,8-9,13-14H2
• InChIKey: TWZNJWJTVVHQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(cyclohexylmethyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(cyclohexylmethyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1379623
• LogD (pH = 7.4): 3.9070182
• Log P: 4.628994
• Molar Refractivity: 98.8469 cm^3
• Polarizability: 39.705082 Å^3
• Polar Surface Area: 32.7 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: 5.9
• LOG S: -4.6
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3