3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 329596
• Molecular Formular: C24H27N3O6S
• Molecular Mass: 485.55268
• Monoisotopic Mass: 485.1620566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O6S/c1-31-20-14-22(29)27-7-6-25(21(28)13-16-2-3-18-19(12-16)33-15-32-18)5-4-17(27)23(20)24(30)26-8-10-34-11-9-26/h2-3,12,14H,4-11,13,15H2,1H3
• InChIKey: WOLISSJEQCJLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.17221695
• LogD (pH = 7.4): -0.17221439
• Log P: -0.17221436
• Molar Refractivity: 129.3064 cm^3
• Polarizability: 48.886234 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.96
• LOG S: -2.34
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 3