N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 693583
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C1ON=C(C1)C(C)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)C2ON=C(C2)C(C)C)sc2c1CCCC2
• InChI: InChI=1S/C17H23N3O3S/c1-9(2)11-8-12(23-20-11)15(21)19-17-14(16(22)18-3)10-6-4-5-7-13(10)24-17/h9,12H,4-8H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: OFZYPLRUJMWABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0508356
• LogD (pH = 7.4): 4.0538654
• Log P: 4.0552735
• Molar Refractivity: 93.6088 cm^3
• Polarizability: 35.00244 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -4.63
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4