4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 661119
• Molecular Formular: C27H35NO4S
• Molecular Mass: 469.6361
• Monoisotopic Mass: 469.22867961
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H35NO4S/c1-19-10-11-25(33-19)21-15-22-17-28(27(29)20-7-3-2-4-8-20)12-14-31-26(22)24(16-21)32-18-23-9-5-6-13-30-23/h10-11,15-16,20,23H,2-9,12-14,17-18H2,1H3
• InChIKey: GODKXDSZYBQCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclohexylcarbonyl)-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.701563
• LogD (pH = 7.4): 5.7015634
• Log P: 5.7015634
• Molar Refractivity: 130.9696 cm^3
• Polarizability: 52.214382 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.74
• LOG S: -6.85
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5