N,N-dimethyl-1-(1-methyl-1H-indole-2-carbonyl)azepan-4-amine

• ChemBase ID: 645242
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H25N3O/c1-19(2)15-8-6-11-21(12-10-15)18(22)17-13-14-7-4-5-9-16(14)20(17)3/h4-5,7,9,13,15H,6,8,10-12H2,1-3H3
• InChIKey: MAHPYLYZPJIVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(1-methyl-1H-indole-2-carbonyl)azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-(1-methylindole-2-carbonyl)azepan-4-amine
• Synonyms: N,N-dimethyl-1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 0.99
• LOG S: -2.23

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.378925
• LogD (pH = 7.4): -0.3070251
• Log P: 2.0578463
• Molar Refractivity: 90.8862 cm^3
• Polarizability: 35.69377 Å^3
• Polar Surface Area: 28.48 Å^2