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

• ChemBase ID: 340845
• Molecular Formular: C24H29N3O4S
• Molecular Mass: 455.56976
• Monoisotopic Mass: 455.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(C)cccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C24H29N3O4S/c1-17-5-3-4-6-18(17)15-21(28)25-8-7-19-23(24(30)26-11-13-32-14-12-26)20(31-2)16-22(29)27(19)10-9-25/h3-6,16H,7-15H2,1-2H3
• InChIKey: XMROMSQRYQSBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[2-(2-methylphenyl)acetyl]-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-[2-(2-methylphenyl)acetyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-[(2-methylphenyl)acetyl]-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): 0.7179709
• LogD (pH = 7.4): 0.71797353
• Log P: 0.7179736
• Molar Refractivity: 128.5807 cm^3
• Polarizability: 48.126785 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.5
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3