20-methoxy-11-thia-1,13,16-triazahexacyclo[12.11.0.03,12.04,10.015,23.017,22]pentacosa-3(12),4(10),13,15(23),17,19,21-heptaen-2-one

• ChemBase ID: 183329
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: c12n(c(=O)c3c(n1)sc1c3CCCCC1)CCc1c2[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCn3c(c1[nH]2)nc1c(c3=O)c2c(s1)CCCCC2
• InChI: InChI=1S/C22H21N3O2S/c1-27-12-7-8-16-15(11-12)13-9-10-25-20(19(13)23-16)24-21-18(22(25)26)14-5-3-2-4-6-17(14)28-21/h7-8,11,23H,2-6,9-10H2,1H3
• InChIKey: JHVGEKQBXPOUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-methoxy-11-thia-1,13,16-triazahexacyclo[12.11.0.0^3,^1^2.0^4,^1^0.0^1^5,^2^3.0^1^7,^2^2]pentacosa-3(12),4(10),13,15(23),17,19,21-heptaen-2-one
• IUPAC Traditional name: 20-methoxy-11-thia-1,13,16-triazahexacyclo[12.11.0.0^3,^1^2.0^4,^1^0.0^1^5,^2^3.0^1^7,^2^2]pentacosa-3(12),4(10),13,15(23),17,19,21-heptaen-2-one

Database IDs

• PubChem SID: 164239239
• PubChem CID: 1208377

CALCULATED PROPERTIES

• Acid pKa: 13.739717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.727666
• LogD (pH = 7.4): 4.7279677
• Log P: 4.7279716
• Molar Refractivity: 111.9809 cm^3
• Polarizability: 42.226032 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