N-[2-(dimethylamino)ethyl]-1-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 582586
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CN(CCN(C(=O)c1c[nH]c(=O)c2c1cccc2)CC1CCCO1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(2)9-10-22(13-14-6-5-11-25-14)19(24)17-12-20-18(23)16-8-4-3-7-15(16)17/h3-4,7-8,12,14H,5-6,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: QMNJNYQLFVYVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5824995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9612781
• LogD (pH = 7.4): -0.2059064
• Log P: 0.89296
• Molar Refractivity: 97.3244 cm^3
• Polarizability: 37.057255 Å^3
• Polar Surface Area: 61.88 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: 0.2
• LOG S: -3.19
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6