N-[3-(1H-indol-1-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase ID: 437632
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1(ccc2c1cccc2)CCCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c1-21-10-5-11-22(15-14-21)16-19(24)20-9-4-12-23-13-8-17-6-2-3-7-18(17)23/h2-3,6-8,13H,4-5,9-12,14-16H2,1H3,(H,20,24)
• InChIKey: XJKUMTNCXVURAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.011497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8294218
• LogD (pH = 7.4): -0.08925945
• Log P: 1.1760842
• Molar Refractivity: 98.6447 cm^3
• Polarizability: 39.36018 Å^3
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.41
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 6