2-cyclopentyl-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase ID: 358753
• Molecular Formular: C27H32N2O3S2
• Molecular Mass: 496.68458
• Monoisotopic Mass: 496.18543489
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C(=O)CC2CCCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C)CC1CCCC1
• InChI: InChI=1S/C27H32N2O3S2/c1-18-7-8-25(34-18)21-14-22-16-29(26(30)13-20-5-3-4-6-20)10-12-32-27(22)23(15-21)31-11-9-24-19(2)28-17-33-24/h7-8,14-15,17,20H,3-6,9-13,16H2,1-2H3
• InChIKey: BPLWSWWZAGGNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• Synonyms: 4-(cyclopentylacetyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.51692
• LogD (pH = 7.4): 5.5181594
• Log P: 5.5181756
• Molar Refractivity: 137.15 cm^3
• Polarizability: 53.930855 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.89
• LOG S: -7.87
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7