4-(5-methylthiophene-2-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 330467
• Molecular Formular: C26H28N2O4S
• Molecular Mass: 464.57652
• Monoisotopic Mass: 464.17697839
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)OCC3OCCCC3)OCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C26H28N2O4S/c1-18-7-8-24(33-18)26(29)28-10-12-31-25-21(16-28)13-20(19-5-4-9-27-15-19)14-23(25)32-17-22-6-2-3-11-30-22/h4-5,7-9,13-15,22H,2-3,6,10-12,16-17H2,1H3
• InChIKey: XCKGAQKUJWXCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylthiophene-2-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(5-methylthiophene-2-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(5-methyl-2-thienyl)carbonyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3009586
• LogD (pH = 7.4): 4.3594832
• Log P: 4.3602967
• Molar Refractivity: 128.281 cm^3
• Polarizability: 50.386513 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -5.16
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5