7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 388425
• Molecular Formular: C29H24N2O4S
• Molecular Mass: 496.57686
• Monoisotopic Mass: 496.14567826
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)c2cocc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1cocc1)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C29H24N2O4S/c32-29(20-8-12-33-18-20)31-11-14-35-28-22(17-31)15-21(25-19-36-27-7-2-1-6-24(25)27)16-26(28)34-13-9-23-5-3-4-10-30-23/h1-8,10,12,15-16,18-19H,9,11,13-14,17H2
• InChIKey: VCYULLCRVVIFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-(3-furoyl)-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): 4.809677
• LogD (pH = 7.4): 4.9946156
• Log P: 4.997625
• Molar Refractivity: 138.1224 cm^3
• Polarizability: 55.185215 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.59
• LOG S: -7.05
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6