3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 768543
• Molecular Formular: C15H16ClNO4S
• Molecular Mass: 341.80984
• Monoisotopic Mass: 341.04885668
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16ClNO4S/c16-13-1-2-14-12(8-13)9-17(4-5-21-14)15(18)7-11-3-6-22(19,20)10-11/h1-3,6,8,11H,4-5,7,9-10H2
• InChIKey: QEUPLBRJTGIYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 7-chloro-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777818
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62569815
• LogD (pH = 7.4): 0.62569827
• Log P: 0.62569827
• Molar Refractivity: 84.1937 cm^3
• Polarizability: 33.20364 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -2.8
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2