N-(1-benzothiophen-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 567923
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c1(n(nnn1)CCC(=O)NCc1cc2c(scc2)cc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H22N6O2S/c25-18(19-12-14-1-2-16-15(11-14)4-10-27-16)3-5-24-17(20-21-22-24)13-23-6-8-26-9-7-23/h1-2,4,10-11H,3,5-9,12-13H2,(H,19,25)
• InChIKey: ZQVJCMXPBOPGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8293591
• LogD (pH = 7.4): 0.880312
• Log P: 0.8810019
• Molar Refractivity: 115.9344 cm^3
• Polarizability: 40.431725 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -3.78
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7