7-methoxy-22-thia-3,13,24-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,15(23),16(21)-heptaen-14-one

• ChemBase ID: 185628
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: c12n(c(=O)c3c(n1)sc1c3CCCC1)CCc1c2[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCn3c(c1[nH]2)nc1c(c3=O)c2c(s1)CCCC2
• InChI: InChI=1S/C21H19N3O2S/c1-26-11-6-7-15-14(10-11)12-8-9-24-19(18(12)22-15)23-20-17(21(24)25)13-4-2-3-5-16(13)27-20/h6-7,10,22H,2-5,8-9H2,1H3
• InChIKey: SWUJHNXLCQHKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-22-thia-3,13,24-triazahexacyclo[11.11.0.0^2,^1^0.0^4,^9.0^1^5,^2^3.0^1^6,^2^1]tetracosa-1(24),2(10),4,6,8,15(23),16(21)-heptaen-14-one
• IUPAC Traditional name: 7-methoxy-22-thia-3,13,24-triazahexacyclo[11.11.0.0^2,^1^0.0^4,^9.0^1^5,^2^3.0^1^6,^2^1]tetracosa-1(24),2(10),4,6,8,15(23),16(21)-heptaen-14-one

Database IDs

• PubChem SID: 164241538
• PubChem CID: 1797735

CALCULATED PROPERTIES

• Acid pKa: 13.739717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.283074
• LogD (pH = 7.4): 4.2833986
• Log P: 4.283403
• Molar Refractivity: 107.3799 cm^3
• Polarizability: 40.3854 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds