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

• ChemBase ID: 465458
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(nnn1)CCCC(=O)NCc1[nH]c2c(c1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cc2c([nH]1)cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H25N7O2/c27-19(20-13-16-12-15-4-1-2-5-17(15)21-16)6-3-7-26-18(22-23-24-26)14-25-8-10-28-11-9-25/h1-2,4-5,12,21H,3,6-11,13-14H2,(H,20,27)
• InChIKey: ZSMXMXWQVDACJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.26414293
• LogD (pH = 7.4): 0.31175926
• Log P: 0.3124014
• Molar Refractivity: 118.3133 cm^3
• Polarizability: 41.300014 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.57
• LOG S: -2.53
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 8