N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 462893
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1nc2c(s1)CCCC2)Cc1ccco1)CO
• InChI: InChI=1S/C17H22N2O3S/c1-2-12(11-20)19(10-13-6-5-9-22-13)17(21)16-18-14-7-3-4-8-15(14)23-16/h5-6,9,12,20H,2-4,7-8,10-11H2,1H3
• InChIKey: JOVBHXRWGJEDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• Synonyms: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7998998
• LogD (pH = 7.4): 2.7999005
• Log P: 2.7999008
• Molar Refractivity: 88.8505 cm^3
• Polarizability: 33.774185 Å^3
• Polar Surface Area: 66.57 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: 2.65
• LOG S: -3.9
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6