N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 748139
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: C(=O)(C1NC(=O)C(SC1)(C)C)N(C1CC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-17(2)16(22)18-14(10-23-17)15(21)19(12-5-6-12)9-11-3-7-13(20)8-4-11/h3-4,7-8,12,14,20H,5-6,9-10H2,1-2H3,(H,18,22)
• InChIKey: XRRQINOKUNOSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-cyclopropyl-N-(4-hydroxybenzyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.477229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5940582
• LogD (pH = 7.4): 1.5905144
• Log P: 1.5941036
• Molar Refractivity: 90.5344 cm^3
• Polarizability: 35.22813 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -2.61
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4