(2E)-3-(3,4-dimethoxyphenyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}prop-2-enamide

• ChemBase ID: 758709
• Molecular Formular: C26H28N2O4S
• Molecular Mass: 464.57652
• Monoisotopic Mass: 464.17697839
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H28N2O4S/c1-30-23-9-7-19(15-24(23)31-2)8-10-26(29)27-12-13-28-16-20-5-3-4-6-22(20)32-25(17-28)21-11-14-33-18-21/h3-11,14-15,18,25H,12-13,16-17H2,1-2H3,(H,27,29)/b10-8+
• InChIKey: VBZKBTFVVIYMDL-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5169652
• LogD (pH = 7.4): 4.0047874
• Log P: 4.2160807
• Molar Refractivity: 131.2197 cm^3
• Polarizability: 50.43922 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.79
• LOG S: -6.17
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6