N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(1H-imidazol-1-yl)butanamide

• ChemBase ID: 783447
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1cn(cc1)CCCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCCn1cncc1
• InChI: InChI=1S/C17H21N3O2/c21-17(6-3-8-20-9-7-18-13-20)19-11-14-10-15-4-1-2-5-16(15)22-12-14/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,19,21)
• InChIKey: CGFIHFNDVFYXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(1H-imidazol-1-yl)butanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(imidazol-1-yl)butanamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(1H-imidazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75443786
• LogD (pH = 7.4): 1.218604
• Log P: 1.2873023
• Molar Refractivity: 84.6394 cm^3
• Polarizability: 32.623196 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.57
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6