3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 616452
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(NC(=O)c2cc(CN3[C@@H](COC)CCC3)ccc2)ncc(s1)C
• Canonical SMILES: COC[C@H]1CCCN1Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-10-19-18(24-13)20-17(22)15-6-3-5-14(9-15)11-21-8-4-7-16(21)12-23-2/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,19,20,22)/t16-/m1/s1
• InChIKey: PJNXYCGQWUZLAU-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6858422
• LogD (pH = 7.4): 2.4569209
• Log P: 3.41402
• Molar Refractivity: 98.1269 cm^3
• Polarizability: 36.865704 Å^3
• Polar Surface Area: 54.46 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: 2.83
• LOG S: -4.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6