N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 671577
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-25-17-8-4-5-13-11-14(12-26-19(13)17)20(24)21-10-9-18-22-15-6-2-3-7-16(15)23-18/h2-8,14H,9-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: GIFIVYPZLBYAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8056755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0319486
• LogD (pH = 7.4): 2.2548106
• Log P: 2.2586563
• Molar Refractivity: 97.2493 cm^3
• Polarizability: 38.959236 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.76
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5