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

• ChemBase ID: 831360
• Molecular Formular: C28H29NO4S
• Molecular Mass: 475.59916
• Monoisotopic Mass: 475.18172941
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CCc1ccccc1OC)c1ccc(s1)C
• InChI: InChI=1S/C28H29NO4S/c1-4-5-15-32-25-18-22(26-12-10-20(2)34-26)17-23-19-29(14-16-33-28(23)25)27(30)13-11-21-8-6-7-9-24(21)31-3/h1,6-10,12,17-18H,5,11,13-16,19H2,2-3H3
• InChIKey: SIJUWGRCCBRJIQ-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]-3-(2-methoxyphenyl)propan-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]-3-(2-methoxyphenyl)propan-1-one
• Synonyms: 9-(3-butyn-1-yloxy)-4-[3-(2-methoxyphenyl)propanoyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.362885
• LogD (pH = 7.4): 5.362885
• Log P: 5.362885
• Molar Refractivity: 135.033 cm^3
• Polarizability: 52.947426 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• LOG S: -7.44
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Log P: 5.51