9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 356145
• Molecular Formular: C24H29N3O4S2
• Molecular Mass: 487.63476
• Monoisotopic Mass: 487.15994842
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1scc3c1CCCC3)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C24H29N3O4S2/c1-31-19-14-20(28)27-9-8-25(24(30)22-17-5-3-2-4-16(17)15-33-22)7-6-18(27)21(19)23(29)26-10-12-32-13-11-26/h14-15H,2-13H2,1H3
• InChIKey: WSQKNRJXCVCABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5895197
• LogD (pH = 7.4): 1.5895224
• Log P: 1.5895224
• Molar Refractivity: 133.8602 cm^3
• Polarizability: 49.49397 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -4.37
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2