4-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 384905
• Molecular Formular: C19H26ClN3O3S
• Molecular Mass: 411.94604
• Monoisotopic Mass: 411.13834039
• SMILES: c1(n(c(cn1)CN1Cc2c(OCC1)ccc(c2)Cl)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H26ClN3O3S/c1-3-5-8-23-17(12-21-19(23)27(24,25)4-2)14-22-9-10-26-18-7-6-16(20)11-15(18)13-22/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3
• InChIKey: HLNSWMSEMNLZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793205
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2875316
• LogD (pH = 7.4): 3.2965105
• Log P: 3.296626
• Molar Refractivity: 108.2574 cm^3
• Polarizability: 42.584297 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.3
• LOG S: -2.02
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4