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

• ChemBase ID: 423734
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N3O3S/c1-17-4-5-19(12-18(17)2)15-27-8-6-21-24(25(30)26-14-20-7-11-32-16-20)22(31-3)13-23(29)28(21)10-9-27/h4-5,7,11-13,16H,6,8-10,14-15H2,1-3H3,(H,26,30)
• InChIKey: BLNSNPBOKIHKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3,4-dimethylbenzyl)-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: 15.06047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6648094
• LogD (pH = 7.4): 2.3604968
• Log P: 2.8147142
• Molar Refractivity: 130.703 cm^3
• Polarizability: 48.73405 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.99
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5