9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(pyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 837390
• Molecular Formular: C24H22N2O3S
• Molecular Mass: 418.50808
• Monoisotopic Mass: 418.13511357
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)c1cccnc1)c1ccc(s1)C
• InChI: InChI=1S/C24H22N2O3S/c1-3-4-11-28-21-14-19(22-8-7-17(2)30-22)13-20-16-26(10-12-29-23(20)21)24(27)18-6-5-9-25-15-18/h1,5-9,13-15H,4,10-12,16H2,2H3
• InChIKey: YZVVPWBKVQRVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(pyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(pyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(3-pyridinylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8732388
• LogD (pH = 7.4): 3.8780878
• Log P: 3.87815
• Molar Refractivity: 117.7605 cm^3
• Polarizability: 45.62879 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -6.37
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6