N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 467386
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c12c(non1)ccc(c2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C14H14N4O2S/c1-9-13(21-8-16-9)4-5-14(19)15-7-10-2-3-11-12(6-10)18-20-17-11/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)
• InChIKey: KLSXSTIOXZRULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4690611
• LogD (pH = 7.4): 1.4693902
• Log P: 1.4693944
• Molar Refractivity: 79.1129 cm^3
• Polarizability: 30.694101 Å^3
• Polar Surface Area: 80.91 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: 1.02
• LOG S: -2.28
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5