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

• ChemBase ID: 326302
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)C)OCc1cnccc1)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccnc1)C
• InChI: InChI=1S/C22H29N3O4/c1-4-16(2)14-24-9-7-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-15-17-6-5-8-23-13-17/h5-6,8,12-13,16H,4,7,9-11,14-15H2,1-3H3
• InChIKey: RSHDRCBQFAFJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylbutyl)-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-(2-methylbutyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-methylbutyl)-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): -0.9949595
• LogD (pH = 7.4): 0.83802205
• Log P: 1.7166497
• Molar Refractivity: 113.1407 cm^3
• Polarizability: 42.991318 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: 2.74
• LOG S: -2.46
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6