6-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 784057
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H19N3O4S/c1-11-2-3-16(27-11)12-6-13-9-22(4-5-26-18(13)15(23)7-12)10-14-8-17(24)21-19(25)20-14/h2-3,6-8,23H,4-5,9-10H2,1H3,(H2,20,21,24,25)
• InChIKey: QEMPSOAILCGTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.296613
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7104813
• LogD (pH = 7.4): 2.154886
• Log P: 2.1705642
• Molar Refractivity: 103.229 cm^3
• Polarizability: 39.9598 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.43
• LOG S: -4.08
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 3