methyl 9-(cyclopentyloxy)-3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 678269
• Molecular Formular: C22H29N5O5
• Molecular Mass: 443.49616
• Monoisotopic Mass: 443.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc(nc1C)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C22H29N5O5/c1-14-23-15(2)27(24-14)13-20(29)25-9-8-17-21(22(30)31-3)18(32-16-6-4-5-7-16)12-19(28)26(17)11-10-25/h12,16H,4-11,13H2,1-3H3
• InChIKey: OBUCWKSPNMVBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5355021
• LogD (pH = 7.4): 0.53629935
• Log P: 0.53630954
• Molar Refractivity: 129.6657 cm^3
• Polarizability: 44.24171 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.52
• LOG S: -2.92
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5