methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 754445
• Molecular Formular: C26H25N3O5S
• Molecular Mass: 491.5588
• Monoisotopic Mass: 491.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H25N3O5S/c1-18-22(35-17-27-18)11-15-34-21-16-24(31)29-14-13-28(12-10-20(29)25(21)26(32)33-2)23(30)9-8-19-6-4-3-5-7-19/h3-7,16-17H,10-15H2,1-2H3
• InChIKey: HPEWMGAFNNQUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(3-phenyl-2-propynoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0579023
• LogD (pH = 7.4): 2.0591419
• Log P: 2.0591576
• Molar Refractivity: 131.4776 cm^3
• Polarizability: 49.72657 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.48
• LOG S: -5.96
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7