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

• ChemBase ID: 641512
• Molecular Formular: C21H29N7O
• Molecular Mass: 395.50126
• Monoisotopic Mass: 395.24335858
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H29N7O/c29-21(22-11-7-14-27-15-10-18-8-3-4-9-19(18)27)17-28-20(23-24-25-28)16-26-12-5-1-2-6-13-26/h3-4,8-10,15H,1-2,5-7,11-14,16-17H2,(H,22,29)
• InChIKey: KATYPASXENXRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5276856
• LogD (pH = 7.4): 1.6640054
• Log P: 1.7410451
• Molar Refractivity: 125.8884 cm^3
• Polarizability: 44.289734 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.11
• LOG S: -3.81
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8