N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 771757
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)18-20-5-6-22(18)13(3)19(23)21-11-14-9-16-17(10-15(14)24-4)26-8-7-25-16/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,21,23)
• InChIKey: OXHYLFUQLNGXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.701644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0377538
• LogD (pH = 7.4): 1.855829
• Log P: 1.9884541
• Molar Refractivity: 96.8822 cm^3
• Polarizability: 37.60392 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.99
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6