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

• ChemBase ID: 314494
• Molecular Formular: C29H27N3O4S
• Molecular Mass: 513.60738
• Monoisotopic Mass: 513.17222736
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C29H27N3O4S/c1-35-24-14-20(29-30-23-9-5-6-10-25(23)37-29)13-22-17-31(11-12-36-28(22)24)27(34)18-32-16-21(15-26(32)33)19-7-3-2-4-8-19/h2-10,13-14,21H,11-12,15-18H2,1H3
• InChIKey: ICGJATPBGJQUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.406782
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6636934
• LogD (pH = 7.4): 3.6638365
• Log P: 3.6638381
• Molar Refractivity: 151.1637 cm^3
• Polarizability: 56.213238 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.76
• LOG S: -5.04
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4