N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 631046
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)nc(sc1)C
• Canonical SMILES: CC(N(C(=O)c1csc(n1)C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H20N2O3S/c1-11(2)19(17(20)14-10-23-12(3)18-14)8-13-9-21-15-6-4-5-7-16(15)22-13/h4-7,10-11,13H,8-9H2,1-3H3
• InChIKey: HXSSCECXWYCYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5869465
• LogD (pH = 7.4): 2.5869496
• Log P: 2.5869496
• Molar Refractivity: 88.0909 cm^3
• Polarizability: 34.01479 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -4.04
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4