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

• ChemBase ID: 352718
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(C)C)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)CCC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-16(2)6-10-24-11-7-18-21(22(27)28-3)19(14-20(26)25(18)13-12-24)29-15-17-4-8-23-9-5-17/h4-5,8-9,14,16H,6-7,10-13,15H2,1-3H3
• InChIKey: SEUORJDNAPVGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-methylbutyl)-7-oxo-9-(4-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): -1.0235745
• LogD (pH = 7.4): 0.8510732
• Log P: 1.638696
• Molar Refractivity: 113.2177 cm^3
• Polarizability: 42.990993 Å^3
• Polar Surface Area: 71.97 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: 2.6
• LOG S: -2.57
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6