(2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 209590
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccccc2)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1
• InChI: InChI=1S/C31H31N3O4/c1-4-17-38-25-16-15-20(18-26(25)37-5-2)23-19-33-30(36)34(21-11-7-6-8-12-21)29(35)31(33,3)28-27(23)22-13-9-10-14-24(22)32-28/h6-16,18,23,32H,4-5,17,19H2,1-3H3/t23?,31-/m0/s1
• InChIKey: ODZUBCZASIOXJS-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164265500
• PubChem CID: 16402853

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5025096
• LogD (pH = 7.4): 5.5025096
• Log P: 5.5025096
• Molar Refractivity: 145.4761 cm^3
• Polarizability: 57.26803 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds