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

• ChemBase ID: 468052
• Molecular Formular: C18H23N7O3
• Molecular Mass: 385.42032
• Monoisotopic Mass: 385.18623763
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc2c(o1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCc1nc2c(o1)cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H23N7O3/c26-17(19-12-18-20-14-4-1-2-5-15(14)28-18)6-3-7-25-16(21-22-23-25)13-24-8-10-27-11-9-24/h1-2,4-5H,3,6-13H2,(H,19,26)
• InChIKey: IVUKXWZMDAWHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.725281
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.33483455
• LogD (pH = 7.4): -0.2872196
• Log P: -0.28657568
• Molar Refractivity: 113.3414 cm^3
• Polarizability: 39.632427 Å^3
• Polar Surface Area: 111.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.07
• LOG S: -3.38
• Polar Surface Area: 111.2 Å^2
• Rotatable Bonds: 8