2-ethyl-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase ID: 716194
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC)CC
• InChI: InChI=1S/C23H29NO4/c1-5-16(6-2)23(25)24-10-11-28-22-19(15-24)12-18(14-21(22)27-4)17-8-7-9-20(13-17)26-3/h7-9,12-14,16H,5-6,10-11,15H2,1-4H3
• InChIKey: WQNHPFNERJYJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC Traditional name: 2-ethyl-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• Synonyms: 4-(2-ethylbutanoyl)-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2768826
• LogD (pH = 7.4): 4.276883
• Log P: 4.276883
• Molar Refractivity: 109.8321 cm^3
• Polarizability: 44.042255 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -4.07
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2