9-methoxy-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 482990
• Molecular Formular: C24H30N4O4S
• Molecular Mass: 470.5844
• Monoisotopic Mass: 470.19877646
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(c1oc(cc1)C)C)OC)C(=O)NCc1nccs1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H30N4O4S/c1-16(19-5-4-17(2)32-19)6-9-27-10-7-18-23(24(30)26-15-21-25-8-13-33-21)20(31-3)14-22(29)28(18)12-11-27/h4-5,8,13-14,16H,6-7,9-12,15H2,1-3H3,(H,26,30)
• InChIKey: CQLRAMYTHBVOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-3-[3-(5-methyl-2-furyl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0911133
• LogD (pH = 7.4): 0.5630766
• Log P: 0.94149184
• Molar Refractivity: 129.5724 cm^3
• Polarizability: 48.460606 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -4.88
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7