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

• ChemBase ID: 566426
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCO)OCCc1cscc1)C(=O)OC
• Canonical SMILES: OCCN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1cscc1
• InChI: InChI=1S/C19H24N2O5S/c1-25-19(24)18-15-2-5-20(8-9-22)6-7-21(15)17(23)12-16(18)26-10-3-14-4-11-27-13-14/h4,11-13,22H,2-3,5-10H2,1H3
• InChIKey: BMSRSQGTNSUUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-hydroxyethyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2-hydroxyethyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-hydroxyethyl)-7-oxo-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8804028
• LogD (pH = 7.4): 0.48025382
• Log P: 0.6244514
• Molar Refractivity: 105.1055 cm^3
• Polarizability: 39.463657 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -2.69
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 7