(2E)-3-(3,4-dimethoxyphenyl)-1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)prop-2-en-1-one

• ChemBase ID: 481159
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H25NO4/c1-29-23-14-12-19(16-24(23)30-2)13-15-26(28)27-17-21-10-6-7-11-22(21)31-25(18-27)20-8-4-3-5-9-20/h3-16,25H,17-18H2,1-2H3/b15-13+
• InChIKey: KUMKEHYVDXTGJQ-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-2-en-1-one
• Synonyms: 4-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.64067
• LogD (pH = 7.4): 4.6406703
• Log P: 4.6406703
• Molar Refractivity: 120.9915 cm^3
• Polarizability: 46.58567 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -5.76
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3