3-(propan-2-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 739062
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H23N3O2/c1-12(2)18-10-19(25-23-18)20(24)21-11-13-7-8-17-15(9-13)14-5-3-4-6-16(14)22-17/h7-10,12,22H,3-6,11H2,1-2H3,(H,21,24)
• InChIKey: MYEGGMGBPJGPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.427367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7465827
• LogD (pH = 7.4): 3.746548
• Log P: 3.746584
• Molar Refractivity: 98.3583 cm^3
• Polarizability: 37.70768 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -4.69
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4