1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 859061
• Molecular Formular: C29H28N2O3S
• Molecular Mass: 484.60922
• Monoisotopic Mass: 484.18206377
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)C(=O)CCC=C)csc2c1cccc2
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C29H28N2O3S/c1-2-3-11-28(32)31-14-16-34-29-22(19-31)17-21(25-20-35-27-10-5-4-9-24(25)27)18-26(29)33-15-12-23-8-6-7-13-30-23/h2,4-10,13,17-18,20H,1,3,11-12,14-16,19H2
• InChIKey: JPOIIJNEWXDUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.100942
• LogD (pH = 7.4): 5.2858806
• Log P: 5.28889
• Molar Refractivity: 138.8115 cm^3
• Polarizability: 56.10285 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.29
• LOG S: -7.29
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8