N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 848918
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H23N3O3/c1-13-8-9-17-18(11-13)27-19(23-17)7-4-10-22-20(25)15-12-14-5-2-3-6-16(14)24-21(15)26/h8-9,11-12H,2-7,10H2,1H3,(H,22,25)(H,24,26)
• InChIKey: CITVDPBOQFBGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1529891
• LogD (pH = 7.4): 2.152887
• Log P: 2.152992
• Molar Refractivity: 103.3627 cm^3
• Polarizability: 40.002373 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5