10-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 781477
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H22N2O3S/c1-3-6-16-19-14(12-24-16)18(21)20-9-5-10-23-17-13(11-20)7-4-8-15(17)22-2/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: BIHSFBJAUVGTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8816137
• LogD (pH = 7.4): 2.8816159
• Log P: 2.8816159
• Molar Refractivity: 93.8702 cm^3
• Polarizability: 35.845222 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.56
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4