1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopentylethan-1-one

• ChemBase ID: 775489
• Molecular Formular: C25H29NO3S
• Molecular Mass: 423.56766
• Monoisotopic Mass: 423.18681479
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)CC2CCCC2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CC1CCCC1)c1ccc(s1)C
• InChI: InChI=1S/C25H29NO3S/c1-3-4-12-28-22-16-20(23-10-9-18(2)30-23)15-21-17-26(11-13-29-25(21)22)24(27)14-19-7-5-6-8-19/h1,9-10,15-16,19H,4-8,11-14,17H2,2H3
• InChIKey: XGUXKPJPIGLSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopentylethan-1-one
• IUPAC Traditional name: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-cyclopentylethanone
• Synonyms: 9-(3-butyn-1-yloxy)-4-(cyclopentylacetyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0991826
• LogD (pH = 7.4): 5.099183
• Log P: 5.099183
• Molar Refractivity: 120.4232 cm^3
• Polarizability: 47.473103 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.58
• LOG S: -7.2
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7