1-[4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 537575
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)COC)CCN(Cc2c3[nH]ccc3ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C17H23N3O2/c1-22-13-16(21)20-9-3-8-19(10-11-20)12-15-5-2-4-14-6-7-18-17(14)15/h2,4-7,18H,3,8-13H2,1H3
• InChIKey: FKQHRGBMUNQSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• Synonyms: 7-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.47
• Polar Surface Area: 48.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.126188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.806028
• LogD (pH = 7.4): -0.039562356
• Log P: 0.9732567
• Molar Refractivity: 87.3273 cm^3
• Polarizability: 34.809162 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4