N-methyl-2-[N-methyl-1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propanamide

• ChemBase ID: 754911
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(C(C(=O)NC)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1cc2CCCCc2n(c1=O)C)C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(14(20)17-2)18(3)15(21)12-9-11-7-5-6-8-13(11)19(4)16(12)22/h9-10H,5-8H2,1-4H3,(H,17,20)
• InChIKey: CUCNDXDOEQZYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[N-methyl-1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propanamide
• IUPAC Traditional name: N-methyl-2-[N-methyl-1-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)formamido]propanamide
• Synonyms: N,1-dimethyl-N-[1-methyl-2-(methylamino)-2-oxoethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11952957
• LogD (pH = 7.4): -0.11952929
• Log P: -0.119529285
• Molar Refractivity: 85.3532 cm^3
• Polarizability: 31.912527 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.31
• LOG S: -2.47
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3