5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-3-carboxamide

• ChemBase ID: 480780
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C(=O)NCc2nc3c(s2)CCCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3O3S/c22-18(19-10-17-20-15-3-1-2-4-16(15)25-17)13-9-14(24-12-13)11-21-5-7-23-8-6-21/h9,12H,1-8,10-11H2,(H,19,22)
• InChIKey: YJRVFFCONHZXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-3-carboxamide
• Synonyms: 5-(4-morpholinylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4144405
• LogD (pH = 7.4): 1.7395381
• Log P: 1.7457471
• Molar Refractivity: 96.1857 cm^3
• Polarizability: 36.4712 Å^3
• Polar Surface Area: 67.6 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: 1.89
• LOG S: -3.45
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5