N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 844629
• Molecular Formular: C27H28N4O3S
• Molecular Mass: 488.60122
• Monoisotopic Mass: 488.18821178
• SMILES: n1(ncc(c1)CN(C(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1)C
• InChI: InChI=1S/C27H28N4O3S/c1-29(14-20-13-28-31(15-20)23-7-5-8-24(12-23)33-2)27(32)18-30-16-21-6-3-4-9-25(21)34-26(17-30)22-10-11-35-19-22/h3-13,15,19,26H,14,16-18H2,1-2H3
• InChIKey: JGFXNRUMTOFHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8095627
• LogD (pH = 7.4): 3.8601658
• Log P: 3.9211416
• Molar Refractivity: 137.6212 cm^3
• Polarizability: 53.32211 Å^3
• Polar Surface Area: 59.83 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: 4.85
• LOG S: -5.49
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6