3-(3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 515719
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C20H28N4O3/c1-27-15-20(26)23-9-4-8-22(11-12-23)13-16-14-24(10-7-19(21)25)18-6-3-2-5-17(16)18/h2-3,5-6,14H,4,7-13,15H2,1H3,(H2,21,25)
• InChIKey: VYQNWHYQJMVTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}indol-1-yl)propanamide
• Synonyms: 3-(3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.473688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.584715
• LogD (pH = 7.4): -0.8115704
• Log P: 0.10498618
• Molar Refractivity: 104.8302 cm^3
• Polarizability: 41.52954 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.66
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 7