N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase ID: 750599
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCC(Oc1cc(CN(Cc3cocc3)C)ccc1)C)CCCC2
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C29H33N3O3/c1-20(35-24-7-5-6-21(14-24)17-32(2)18-22-12-13-34-19-22)16-30-29(33)23-10-11-28-26(15-23)25-8-3-4-9-27(25)31-28/h5-7,10-15,19-20,31H,3-4,8-9,16-18H2,1-2H3,(H,30,33)
• InChIKey: ZXCZWJQAPOJWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC Traditional name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• Synonyms: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9410574
• LogD (pH = 7.4): 4.674489
• Log P: 5.229412
• Molar Refractivity: 139.273 cm^3
• Polarizability: 54.15882 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.3
• LOG S: -5.99
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 9