3-butanamido-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide

• ChemBase ID: 826840
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H26N2O4/c1-4-7-21(25)23-18-12-16(11-10-15(18)2)22(26)24(3)13-17-14-27-19-8-5-6-9-20(19)28-17/h5-6,8-12,17H,4,7,13-14H2,1-3H3,(H,23,25)
• InChIKey: GLUTZILWHHILLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide
• IUPAC Traditional name: 3-butanamido-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide
• Synonyms: 3-(butyrylamino)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.946538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.542095
• LogD (pH = 7.4): 3.542095
• Log P: 3.542095
• Molar Refractivity: 108.7785 cm^3
• Polarizability: 41.078175 Å^3
• Polar Surface Area: 67.87 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: 3.15
• LOG S: -4.68
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6