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

• ChemBase ID: 383449
• Molecular Formular: C25H29N3O4S
• Molecular Mass: 467.58046
• Monoisotopic Mass: 467.18787742
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)C)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H29N3O4S/c1-17-13-18(6-7-21(17)31-2)16-27-9-8-20-24(25(30)26-15-19-5-4-12-33-19)22(32-3)14-23(29)28(20)11-10-27/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,30)
• InChIKey: DCZCYRHQHBYHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41639724
• LogD (pH = 7.4): 1.9929534
• Log P: 2.2760608
• Molar Refractivity: 131.9091 cm^3
• Polarizability: 49.50212 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.62
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5