1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 383331
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H27NO5/c1-5-6-7-22(25)24-10-11-29-23-18(15-24)12-17(14-21(23)28-4)16-8-9-19(26-2)20(13-16)27-3/h5,8-9,12-14H,1,6-7,10-11,15H2,2-4H3
• InChIKey: YIHOIOVGLVVHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2722373
• LogD (pH = 7.4): 3.2722375
• Log P: 3.2722375
• Molar Refractivity: 111.7649 cm^3
• Polarizability: 44.466675 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.31
• LOG S: -3.56
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4