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

• ChemBase ID: 770277
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1(nccc1)c1cc(C(=O)NCCC2Oc3c(OC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-20(15-5-3-6-16(13-15)23-12-4-10-22-23)21-11-9-17-14-25-18-7-1-2-8-19(18)26-17/h1-8,10,12-13,17H,9,11,14H2,(H,21,24)
• InChIKey: MZQDTVBIAQQHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5679035
• LogD (pH = 7.4): 2.5679603
• Log P: 2.567961
• Molar Refractivity: 97.9768 cm^3
• Polarizability: 37.822178 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.04
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5