4-[2-(2-chlorophenoxy)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 679560
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: c12c(ncn(c1=O)CCOc1c(Cl)cccc1)sc1c2CCNC1
• Canonical SMILES: Clc1ccccc1OCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H16ClN3O2S/c18-12-3-1-2-4-13(12)23-8-7-21-10-20-16-15(17(21)22)11-5-6-19-9-14(11)24-16/h1-4,10,19H,5-9H2
• InChIKey: XCMTZZJREPTOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenoxy)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(2-chlorophenoxy)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(2-chlorophenoxy)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26130223
• LogD (pH = 7.4): 1.9877344
• Log P: 2.8736267
• Molar Refractivity: 95.7605 cm^3
• Polarizability: 35.793407 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.92
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4