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

• ChemBase ID: 388698
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(CC)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: CCC(CC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccnc1)C
• InChI: InChI=1S/C23H29N3O5/c1-4-16(2)12-20(27)25-9-7-18-22(23(29)30-3)19(13-21(28)26(18)11-10-25)31-15-17-6-5-8-24-14-17/h5-6,8,13-14,16H,4,7,9-12,15H2,1-3H3
• InChIKey: ZFMWISCAPNEAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methylpentanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(3-methylpentanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-methylpentanoyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 1.0716263
• LogD (pH = 7.4): 1.1305451
• Log P: 1.1313645
• Molar Refractivity: 117.4442 cm^3
• Polarizability: 44.54244 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.55
• LOG S: -3.54
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6