N-ethyl-6-methoxy-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 525177
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)C1Cc2c(OC1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cc(cc2)OC)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H27N3O3/c1-4-26(11-10-21-24-19-7-5-6-15(2)22(19)25-21)23(27)17-12-16-13-18(28-3)8-9-20(16)29-14-17/h5-9,13,17H,4,10-12,14H2,1-3H3,(H,24,25)
• InChIKey: UEURCDIPYGQDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-methoxy-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-methoxy-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-ethyl-6-methoxy-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9712088
• LogD (pH = 7.4): 3.3445086
• Log P: 3.3525617
• Molar Refractivity: 111.9358 cm^3
• Polarizability: 44.408188 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: 3.78
• LOG S: -5.3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6