5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 696036
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)CC1CCCO1
• InChI: InChI=1S/C21H25N3O4S/c1-3-8-24(12-16-5-4-9-26-16)21(25)19-11-17(28-23-19)13-27-15-6-7-20-18(10-15)22-14(2)29-20/h6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3
• InChIKey: DBJHZYITQBOACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-propyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0664363
• LogD (pH = 7.4): 3.0696063
• Log P: 3.069647
• Molar Refractivity: 109.9918 cm^3
• Polarizability: 43.035545 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.54
• LOG S: -4.79
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6