(2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209706
• Molecular Formular: C31H37N3O5
• Molecular Mass: 531.64258
• Monoisotopic Mass: 531.2733213
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC1CCCO1
• InChI: InChI=1S/C31H37N3O5/c1-4-14-39-25-13-12-20(16-26(25)37-5-2)23-18-34-27(35)19-33(17-21-9-8-15-38-21)30(36)31(34,3)29-28(23)22-10-6-7-11-24(22)32-29/h6-7,10-13,16,21,23,32H,4-5,8-9,14-15,17-19H2,1-3H3/t21?,23?,31-/m0/s1
• InChIKey: LINWQLATBBFZNW-SGSZRKLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164265616
• PubChem CID: 16402910

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5027943
• LogD (pH = 7.4): 3.5027943
• Log P: 3.5027943
• Molar Refractivity: 148.5141 cm^3
• Polarizability: 58.696022 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds