N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 453241
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1Cc2c(OC1)cccc2)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C22H25N3O3/c1-3-25(22(26)16-12-15-6-4-5-7-20(15)28-14-16)11-10-21-23-18-9-8-17(27-2)13-19(18)24-21/h4-9,13,16H,3,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: VACKEDZTCLVLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3823376
• LogD (pH = 7.4): 2.8283074
• Log P: 2.8391404
• Molar Refractivity: 106.8946 cm^3
• Polarizability: 42.64229 Å^3
• Polar Surface Area: 67.45 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: 3.77
• LOG S: -5.19
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6