3-{[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 857167
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)CCc1nc2c(s1)CCC2
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)CCc1sc3c(n1)CCC3)cccc2
• InChI: InChI=1S/C18H17N5O2S/c24-18-23(14-5-1-2-6-15(14)25-18)11-12-10-22(21-20-12)9-8-17-19-13-4-3-7-16(13)26-17/h1-2,5-6,10H,3-4,7-9,11H2
• InChIKey: YHWZXMAOVSOTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2-one
• Synonyms: 3-({1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7514327
• LogD (pH = 7.4): 2.7560487
• Log P: 2.7561078
• Molar Refractivity: 106.9738 cm^3
• Polarizability: 36.264668 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -4.16
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5