N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 609342
• Molecular Formular: C18H19N3O2S2
• Molecular Mass: 373.49236
• Monoisotopic Mass: 373.09186886
• SMILES: c1(ncc(s1)CNC(=O)CCc1c(ncs1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H19N3O2S2/c1-12-16(24-11-21-12)6-7-17(22)19-9-15-10-20-18(25-15)13-4-3-5-14(8-13)23-2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,22)
• InChIKey: QZDXSUPRQJHPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.881335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7771637
• LogD (pH = 7.4): 2.7776961
• Log P: 2.7777028
• Molar Refractivity: 109.5934 cm^3
• Polarizability: 38.615814 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.25
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7