(2E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-2-en-1-one

• ChemBase ID: 848972
• Molecular Formular: C29H29ClN2O4
• Molecular Mass: 505.00456
• Monoisotopic Mass: 504.1815851
• SMILES: c12c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCCN(C(=O)/C=C/c2c(Cl)cccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C29H29ClN2O4/c30-26-9-2-1-6-21(26)10-11-28(33)32-13-15-35-29-24(19-32)16-23(22-7-5-12-31-18-22)17-27(29)36-20-25-8-3-4-14-34-25/h1-2,5-7,9-12,16-18,25H,3-4,8,13-15,19-20H2/b11-10+
• InChIKey: JZXWTDBNDZPUPG-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• Synonyms: 4-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8515186
• LogD (pH = 7.4): 4.9100432
• Log P: 4.9108567
• Molar Refractivity: 140.8853 cm^3
• Polarizability: 55.55831 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.53
• LOG S: -6.66
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6