cyclohexyl[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 681309
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)nonc1C
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1nonc1C)C1CCCCC1
• InChI: InChI=1S/C20H25N3O4/c1-13-18(22-27-21-13)20(25)23-9-10-26-17-8-7-15(11-16(17)12-23)19(24)14-5-3-2-4-6-14/h7-8,11,14,19,24H,2-6,9-10,12H2,1H3
• InChIKey: GRKOWBFQUMWMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: cyclohexyl[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: cyclohexyl{4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1792815
• LogD (pH = 7.4): 2.1792815
• Log P: 2.1792815
• Molar Refractivity: 100.8578 cm^3
• Polarizability: 37.940517 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -4.01
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3