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

• ChemBase ID: 500341
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c1(n(nnn1)CCC(=O)NCCn1c(cc2c1cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H27N7O2/c1-16-14-17-4-2-3-5-18(17)26(16)9-7-21-20(28)6-8-27-19(22-23-24-27)15-25-10-12-29-13-11-25/h2-5,14H,6-13,15H2,1H3,(H,21,28)
• InChIKey: OJXSOWJJGALCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584473
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5525814
• LogD (pH = 7.4): 0.60353434
• Log P: 0.6042242
• Molar Refractivity: 123.2036 cm^3
• Polarizability: 43.063244 Å^3
• Polar Surface Area: 90.1 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: 1.7
• LOG S: -2.74
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 8