N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 696772
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: n1c(c(sc1)CCC(=O)NCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H18N2O3S/c1-11-15(22-10-18-11)6-7-16(19)17-8-12-9-20-13-4-2-3-5-14(13)21-12/h2-5,10,12H,6-9H2,1H3,(H,17,19)
• InChIKey: WIESYKNDFOCIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.959979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7691857
• LogD (pH = 7.4): 1.7695148
• Log P: 1.7695191
• Molar Refractivity: 83.1401 cm^3
• Polarizability: 32.374912 Å^3
• Polar Surface Area: 60.45 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: 1.34
• LOG S: -2.67
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5