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

• ChemBase ID: 481907
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c1(n(nnn1)CCC(=O)NCCCn1ccc2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H27N7O2/c28-20(21-8-3-9-26-10-6-17-4-1-2-5-18(17)26)7-11-27-19(22-23-24-27)16-25-12-14-29-15-13-25/h1-2,4-6,10H,3,7-9,11-16H2,(H,21,28)
• InChIKey: PVOPELFGTUOQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.639862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41297984
• LogD (pH = 7.4): 0.46393278
• Log P: 0.46462265
• Molar Refractivity: 122.9193 cm^3
• Polarizability: 43.142086 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.43
• LOG S: -2.79
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 9