N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 368782
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCC2Oc3c(OC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-21(17-6-3-5-16(13-17)14-24-12-4-10-23-24)22-11-9-18-15-26-19-7-1-2-8-20(19)27-18/h1-8,10,12-13,18H,9,11,14-15H2,(H,22,25)
• InChIKey: OFLMGFKQZIUENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.634352
• LogD (pH = 7.4): 2.634474
• Log P: 2.6344755
• Molar Refractivity: 113.1311 cm^3
• Polarizability: 38.90908 Å^3
• Polar Surface Area: 65.38 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: 2.34
• LOG S: -3.85
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6