1-{3-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 348474
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)CCn1c(=O)[nH]c2c1cccc2
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O2/c1-16(2)15-22-24-18(17-7-3-4-8-19(17)26-24)11-13-28(22)23(30)12-14-29-21-10-6-5-9-20(21)27-25(29)31/h3-10,16,22,26H,11-15H2,1-2H3,(H,27,31)
• InChIKey: ZUKQJRMYQCZDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(1-isobutyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9996243
• LogD (pH = 7.4): 3.999623
• Log P: 3.9996243
• Molar Refractivity: 122.4889 cm^3
• Polarizability: 47.45639 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.72
• LOG S: -6.21
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 4