6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 591171
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1=NNC(=O)CC1)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O4S/c1-12-3-5-17(28-12)13-9-14-11-23(7-8-27-19(14)16(10-13)26-2)20(25)15-4-6-18(24)22-21-15/h3,5,9-10H,4,6-8,11H2,1-2H3,(H,22,24)
• InChIKey: IZEDBUBGRHKSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4855437
• LogD (pH = 7.4): 2.4855218
• Log P: 2.485544
• Molar Refractivity: 105.4303 cm^3
• Polarizability: 41.32109 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.6
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3