1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 832351
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(=O)n(C2=CCN(C(=O)c3cc4c(OCCC4)cc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c26-21(16-7-8-20-15(14-16)4-3-13-28-20)24-11-9-17(10-12-24)25-19-6-2-1-5-18(19)23-22(25)27/h1-2,5-9,14H,3-4,10-13H2,(H,23,27)
• InChIKey: MSDCHCFCIQJHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5215142
• LogD (pH = 7.4): 2.5215125
• Log P: 2.5215144
• Molar Refractivity: 109.2603 cm^3
• Polarizability: 39.82127 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.91
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 2