7-(1-benzothiophen-3-yl)-4-(2,5-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 551527
• Molecular Formular: C30H29NO6S
• Molecular Mass: 531.61936
• Monoisotopic Mass: 531.17155865
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)OC
• InChI: InChI=1S/C30H29NO6S/c1-33-21-7-8-26(34-2)24(15-21)30(32)31-10-12-36-29-20(16-31)13-19(14-27(29)37-22-9-11-35-17-22)25-18-38-28-6-4-3-5-23(25)28/h3-8,13-15,18,22H,9-12,16-17H2,1-2H3
• InChIKey: KABFSMMDTVBELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(2,5-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(2,5-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-(2,5-dimethoxybenzoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6179776
• LogD (pH = 7.4): 4.617978
• Log P: 4.617978
• Molar Refractivity: 145.5126 cm^3
• Polarizability: 58.37284 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.8
• LOG S: -5.81
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4