3-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 468887
• Molecular Formular: C22H23ClN2O4
• Molecular Mass: 414.88202
• Monoisotopic Mass: 414.13463491
• SMILES: C1(=O)Nc2c(C1CC(=O)N1Cc3c(OC(C1)CC)cc(cc3)Cl)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC
• InChI: InChI=1S/C22H23ClN2O4/c1-3-15-12-25(11-13-4-5-14(23)8-20(13)29-15)21(26)10-18-17-7-6-16(28-2)9-19(17)24-22(18)27/h4-9,15,18H,3,10-12H2,1-2H3,(H,24,27)
• InChIKey: OIBFMPCGPQUXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-6-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-6-methoxy-1,3-dihydroindol-2-one
• Synonyms: 3-[2-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-6-methoxy-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1605206
• LogD (pH = 7.4): 3.160518
• Log P: 3.1605206
• Molar Refractivity: 111.359 cm^3
• Polarizability: 42.53024 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2