1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 520757
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C21H24N2O4S/c1-15(24)20-11-18(14-28-20)21(25)23-6-9-27-19-3-2-16(10-17(19)13-23)12-22-4-7-26-8-5-22/h2-3,10-11,14H,4-9,12-13H2,1H3
• InChIKey: SJILGWXHVJRFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763283
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8288805
• LogD (pH = 7.4): 1.8095568
• Log P: 1.8599404
• Molar Refractivity: 108.9465 cm^3
• Polarizability: 41.364784 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -1.57
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4