9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 340115
• Molecular Formular: C26H27N3O5S
• Molecular Mass: 493.57468
• Monoisotopic Mass: 493.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cscc1)OC
• InChI: InChI=1S/C26H27N3O5S/c1-3-12-34-20-6-4-5-19(14-20)26(32)28-9-7-21-24(25(31)27-16-18-8-13-35-17-18)22(33-2)15-23(30)29(21)11-10-28/h3-6,8,13-15,17H,1,7,9-12,16H2,2H3,(H,27,31)
• InChIKey: QNMIVLPYSJFBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[3-(allyloxy)benzoyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7180448
• LogD (pH = 7.4): 1.7180456
• Log P: 1.7180456
• Molar Refractivity: 136.5756 cm^3
• Polarizability: 50.672 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -5.93
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 7