2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(thiophen-2-yl)propyl]acetamide

• ChemBase ID: 853871
• Molecular Formular: C19H23ClN2O2S
• Molecular Mass: 378.91612
• Monoisotopic Mass: 378.11687667
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H23ClN2O2S/c1-3-16(18-5-4-8-25-18)21-19(23)12-22-10-13(2)24-17-7-6-15(20)9-14(17)11-22/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,23)
• InChIKey: DOAHDSZBHZHMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(thiophen-2-yl)propyl]acetamide
• Synonyms: 2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(2-thienyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.851581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7384558
• LogD (pH = 7.4): 4.070818
• Log P: 4.0772347
• Molar Refractivity: 101.5673 cm^3
• Polarizability: 39.69546 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.77
• LOG S: -4.29
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4