N-[3-(pyridin-3-yloxy)propyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 853762
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCCOc1cccnc1
• InChI: InChI=1S/C23H25N3O3S/c27-23(25-10-4-11-28-20-6-3-9-24-13-20)16-26-14-18-5-1-2-7-21(18)29-22(15-26)19-8-12-30-17-19/h1-3,5-9,12-13,17,22H,4,10-11,14-16H2,(H,25,27)
• InChIKey: GZJVSVUNLWLUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4227755
• LogD (pH = 7.4): 2.478912
• Log P: 2.5311823
• Molar Refractivity: 116.5477 cm^3
• Polarizability: 45.355957 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -4.5
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8