4-(methoxymethyl)-5-methyl-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole

• ChemBase ID: 511862
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C(C)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H25N3O3/c1-12(2)20-18-15(14-7-5-6-8-17(14)22-18)9-10-24(20)21(25)19-16(11-26-4)13(3)27-23-19/h5-8,12,20,22H,9-11H2,1-4H3
• InChIKey: GTNYISRGECECOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-5-methyl-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 3-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• Synonyms: 1-isopropyl-2-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.184167
• LogD (pH = 7.4): 3.184167
• Log P: 3.184167
• Molar Refractivity: 105.0172 cm^3
• Polarizability: 40.395596 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.44
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4