2-methoxy-1-{4-[6-(propan-2-yl)-1H-indole-2-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 517322
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1[nH]c2c(c1)ccc(c2)C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)15-5-6-16-12-18(21-17(16)11-15)20(25)23-8-4-7-22(9-10-23)19(24)13-26-3/h5-6,11-12,14,21H,4,7-10,13H2,1-3H3
• InChIKey: PJFPXIVQWFJAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[6-(propan-2-yl)-1H-indole-2-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(6-isopropyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• Synonyms: 6-isopropyl-2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.484385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4948626
• LogD (pH = 7.4): 1.4948595
• Log P: 1.4948627
• Molar Refractivity: 101.7247 cm^3
• Polarizability: 39.71673 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.54
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4