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

• ChemBase ID: 833599
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C(Oc1ccccc1)C)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C24H29N3O5S/c1-17(32-18-6-4-3-5-7-18)23(29)25-9-8-19-22(24(30)26-12-14-33-15-13-26)20(31-2)16-21(28)27(19)11-10-25/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: NIBVGAWDFLBUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.2768
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4558776
• LogD (pH = 7.4): 0.45588014
• Log P: 0.45588017
• Molar Refractivity: 129.2736 cm^3
• Polarizability: 48.9025 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -2.53
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4