3-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)but-2-enamide

• ChemBase ID: 817441
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C=C(C)C)CCCC2
• Canonical SMILES: CC(=CC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C18H22N2O/c1-12(2)9-18(21)19-11-13-7-8-17-15(10-13)14-5-3-4-6-16(14)20-17/h7-10,20H,3-6,11H2,1-2H3,(H,19,21)
• InChIKey: LFMCRHYDHOENLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)but-2-enamide
• IUPAC Traditional name: 3-methyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)but-2-enamide
• Synonyms: 3-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.043663
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6192594
• LogD (pH = 7.4): 3.61926
• Log P: 3.61926
• Molar Refractivity: 87.1786 cm^3
• Polarizability: 34.0714 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.9
• LOG S: -4.59
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3