methyl 3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 421041
• Molecular Formular: C24H26N4O5S
• Molecular Mass: 482.55204
• Monoisotopic Mass: 482.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nns1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C24H26N4O5S/c1-16-22(34-26-25-16)23(30)27-11-10-18-21(24(31)32-2)19(15-20(29)28(18)13-12-27)33-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14H2,1-2H3
• InChIKey: XXLYQGDBJKLJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9122959
• LogD (pH = 7.4): 1.912296
• Log P: 1.912296
• Molar Refractivity: 129.9237 cm^3
• Polarizability: 47.991695 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.93
• LOG S: -4.79
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 7