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

• ChemBase ID: 347388
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NC1CCCC1
• InChI: InChI=1S/C21H26N2O2S/c1-15-6-7-19-17(10-15)11-23(12-20(25-19)16-8-9-26-14-16)13-21(24)22-18-4-2-3-5-18/h6-10,14,18,20H,2-5,11-13H2,1H3,(H,22,24)
• InChIKey: QIWXZMUBERIKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.293562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7425482
• LogD (pH = 7.4): 3.843097
• Log P: 3.9129686
• Molar Refractivity: 104.7414 cm^3
• Polarizability: 40.695175 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -5.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4