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

• ChemBase ID: 857374
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1Cc3c(OC1)cccc3)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O5S/c1-32-21-15-22(29)28-9-8-26(24(30)18-14-17-4-2-3-5-20(17)33-16-18)7-6-19(28)23(21)25(31)27-10-12-34-13-11-27/h2-5,15,18H,6-14,16H2,1H3
• InChIKey: RUOHBUWCACLFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27223912
• LogD (pH = 7.4): 0.27224174
• Log P: 0.27224177
• Molar Refractivity: 132.6916 cm^3
• Polarizability: 50.016003 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.07
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2