methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[2-(thiophen-2-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 490124
• Molecular Formular: C23H23N3O5S
• Molecular Mass: 453.51082
• Monoisotopic Mass: 453.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1sccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H23N3O5S/c1-30-23(29)22-18-7-9-25(20(27)13-17-6-4-12-32-17)10-11-26(18)21(28)14-19(22)31-15-16-5-2-3-8-24-16/h2-6,8,12,14H,7,9-11,13,15H2,1H3
• InChIKey: QKFXJWXQVRPARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[2-(thiophen-2-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[2-(thiophen-2-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-(2-pyridinylmethoxy)-3-(2-thienylacetyl)-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): 1.075491
• LogD (pH = 7.4): 1.0832652
• Log P: 1.0833652
• Molar Refractivity: 120.1563 cm^3
• Polarizability: 45.457966 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -4.17
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6