N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 861762
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1cc2c(nc1)CCCC2)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)CCCC2)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C22H26N4O2/c1-3-26(22(27)16-12-15-6-4-5-7-18(15)23-14-16)11-10-21-24-19-9-8-17(28-2)13-20(19)25-21/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
• InChIKey: AWAMRCUFQSBTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4001906
• LogD (pH = 7.4): 2.8883824
• Log P: 2.8997831
• Molar Refractivity: 108.5926 cm^3
• Polarizability: 42.53805 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.94
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6