3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpropanamide

• ChemBase ID: 321976
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CCc1csc(n1)N
• InChI: InChI=1S/C14H15N5O2S/c1-19(13(20)5-3-10-8-22-14(15)16-10)7-9-2-4-11-12(6-9)18-21-17-11/h2,4,6,8H,3,5,7H2,1H3,(H2,15,16)
• InChIKey: HMACFOKFOXAUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpropanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0973816
• LogD (pH = 7.4): 1.1576718
• Log P: 1.1585009
• Molar Refractivity: 83.2299 cm^3
• Polarizability: 31.921774 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.27
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5