2-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 353106
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: n1c(oc2c1ccc(C(=O)NCCCSC)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCCCSC
• InChI: InChI=1S/C15H20N2O3S/c1-19-8-6-14-17-12-5-4-11(10-13(12)20-14)15(18)16-7-3-9-21-2/h4-5,10H,3,6-9H2,1-2H3,(H,16,18)
• InChIKey: JVTXIYVYDWPOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-[3-(methylthio)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.588371
• LogD (pH = 7.4): 1.5883739
• Log P: 1.588374
• Molar Refractivity: 84.129 cm^3
• Polarizability: 33.224712 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -4.15
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6