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

• ChemBase ID: 333135
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC=CCC1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C24H29N3O4/c1-30-24(29)23-20-9-12-26(16-18-5-3-2-4-6-18)13-14-27(20)22(28)15-21(23)31-17-19-7-10-25-11-8-19/h2-3,7-8,10-11,15,18H,4-6,9,12-14,16-17H2,1H3
• InChIKey: WBIJQJJTVIOAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-cyclohexen-1-ylmethyl)-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): -1.1734579
• LogD (pH = 7.4): 0.6855781
• Log P: 1.7801394
• Molar Refractivity: 121.6571 cm^3
• Polarizability: 45.70113 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.78
• LOG S: -3.15
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6