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

• ChemBase ID: 585786
• Molecular Formular: C24H24N2O6S
• Molecular Mass: 468.52216
• Monoisotopic Mass: 468.1355075
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H24N2O6S/c1-29-24(28)22-18-7-8-25(13-16-4-2-6-19-23(16)32-15-31-19)9-10-26(18)21(27)12-20(22)30-14-17-5-3-11-33-17/h2-6,11-12H,7-10,13-15H2,1H3
• InChIKey: YRMOLLBKKVEPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(2-thienylmethoxy)-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): 0.9725092
• LogD (pH = 7.4): 2.3531919
• Log P: 2.5060382
• Molar Refractivity: 124.2218 cm^3
• Polarizability: 47.287624 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -3.1
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6