methyl 7-oxo-9-(3-phenylpropoxy)-3-(quinolin-7-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 380598
• Molecular Formular: C30H31N3O4
• Molecular Mass: 497.58484
• Monoisotopic Mass: 497.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2ncccc2cc1)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C30H31N3O4/c1-36-30(35)29-26-13-15-32(21-23-11-12-24-10-5-14-31-25(24)19-23)16-17-33(26)28(34)20-27(29)37-18-6-9-22-7-3-2-4-8-22/h2-5,7-8,10-12,14,19-20H,6,9,13,15-18,21H2,1H3
• InChIKey: WTCXYESPWTXEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-(3-phenylpropoxy)-3-(quinolin-7-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-(3-phenylpropoxy)-3-(quinolin-7-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-(3-phenylpropoxy)-3-(7-quinolinylmethyl)-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): 1.6372435
• LogD (pH = 7.4): 3.3552544
• Log P: 3.860808
• Molar Refractivity: 144.8423 cm^3
• Polarizability: 56.34491 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.61
• LOG S: -5.27
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8