1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 609121
• Molecular Formular: C26H27NO4S
• Molecular Mass: 449.56188
• Monoisotopic Mass: 449.16607935
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)C(=O)CCC=C)csc2c1cccc2
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H27NO4S/c1-2-3-8-25(28)27-10-12-30-26-19(15-27)13-18(14-23(26)31-20-9-11-29-16-20)22-17-32-24-7-5-4-6-21(22)24/h2,4-7,13-14,17,20H,1,3,8-12,15-16H2
• InChIKey: HNNODYHRTBGTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(1-benzothien-3-yl)-4-(4-pentenoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 4.44
• LOG S: -5.32
• Polar Surface Area: 48.0 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.364831
• LogD (pH = 7.4): 4.364831
• Log P: 4.364831
• Molar Refractivity: 125.7887 cm^3
• Polarizability: 51.102013 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6