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

• ChemBase ID: 840490
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(c1c(c(O)ccc1)C)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cccc(c1C)O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H19NO4/c1-12-14(6-5-7-15(12)20)18(21)19(2)10-13-11-22-16-8-3-4-9-17(16)23-13/h3-9,13,20H,10-11H2,1-2H3
• InChIKey: UJBITSZIQLCTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8556426
• LogD (pH = 7.4): 2.8500326
• Log P: 2.8557148
• Molar Refractivity: 86.6685 cm^3
• Polarizability: 33.124325 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -2.72
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3