1-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase ID: 736273
• Molecular Formular: C29H30N2O4S
• Molecular Mass: 502.6245
• Monoisotopic Mass: 502.19262845
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1ccc(cc1)SC
• InChI: InChI=1S/C29H30N2O4S/c1-34-26-15-22(21-8-10-25(36-2)11-9-21)14-24-18-30(12-13-35-29(24)26)28(33)19-31-17-23(16-27(31)32)20-6-4-3-5-7-20/h3-11,14-15,23H,12-13,16-19H2,1-2H3
• InChIKey: TVOSLQKVHPDWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• Synonyms: 1-{2-[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.406782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7742846
• LogD (pH = 7.4): 3.7742846
• Log P: 3.7742846
• Molar Refractivity: 142.8865 cm^3
• Polarizability: 56.479572 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.11
• LOG S: -5.14
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4