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

• ChemBase ID: 551708
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(n(nnn1)CCC(=O)NCc1c2c([nH]cc2)ccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H23N7O2/c26-18(20-12-14-2-1-3-16-15(14)4-6-19-16)5-7-25-17(21-22-23-25)13-24-8-10-27-11-9-24/h1-4,6,19H,5,7-13H2,(H,20,26)
• InChIKey: YNEPQYSWESGCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.6808 cm^3
• Polarizability: 39.46024 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.319745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.052096304
• LogD (pH = 7.4): 0.10304922
• Log P: 0.10373908

供应商提供(Chembridge)

• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 0.34
• LOG S: -1.87